2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one

C54H80O23 — CID 59891644

IUPAC2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one
SMILESCC(O)C(O)C(=O)C(C)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)(C)O4)cc(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(O)C(OC3CC(C)(O)C(O)C(C)O3)C(C)(C)O2)C(O)C(C)(C)O1
InChIInChI=1S/C54H80O23/c1-21(41(59)42(60)22(2)55)28-14-26-12-25-13-27(70-36-18-32(48(65)51(5,6)75-36)71-34-16-30(57)43(61)23(3)68-34)15-29(56)39(25)44(62)40(26)45(63)46(28)73-37-19-33(49(66)52(7,8)76-37)72-35-17-31(58)50(53(9,10)77-35)74-38-20-54(11,67)47(64)24(4)69-38/h12-13,15,21-24,28,30-38,42-43,46-50,55-58,60-62,64-67H,14,16-20H2,1-11H3
InChIKeySFELWMJCDCNIEL-UHFFFAOYSA-N
MW1097.21 g/mol
LogP1.23
Rot. Bonds14

About 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one

2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one (PubChem CID 59891644) has the molecular formula C54H80O23 and a molecular weight of 1097.21 g/mol. Its IUPAC name is 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one.

Molecular Properties

Compound Name2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one
PubChem CID59891644
Molecular FormulaC54H80O23
Molecular Weight1097.21 g/mol
Exact Mass1096.51
IUPAC Name2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one
SMILESCC(O)C(O)C(=O)C(C)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)(C)O4)cc(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(O)C(OC3CC(C)(O)C(O)C(C)O3)C(C)(C)O2)C(O)C(C)(C)O1
InChIInChI=1S/C54H80O23/c1-21(41(59)42(60)22(2)55)28-14-26-12-25-13-27(70-36-18-32(48(65)51(5,6)75-36)71-34-16-30(57)43(61)23(3)68-34)15-29(56)39(25)44(62)40(26)45(63)46(28)73-37-19-33(49(66)52(7,8)76-37)72-35-17-31(58)50(53(9,10)77-35)74-38-20-54(11,67)47(64)24(4)69-38/h12-13,15,21-24,28,30-38,42-43,46-50,55-58,60-62,64-67H,14,16-20H2,1-11H3
InChIKeySFELWMJCDCNIEL-UHFFFAOYSA-N
XLogP1.23
TPSA348.97 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.21
LogP ≤ 51.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one with MolForge

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Related Compounds

[(2R,3S,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
CID 101283544
[(2R,3S,4R,6S)-6-[[(6S)-6-[(2R,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
CID 10374060
(2S,3S)-3-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-2-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-anthracen-1-one
CID 155806006
[6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
CID 85053722
(2S,3S)-2-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 52945526
[6-[[6-[4-[4-(5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,10-dihydroxy-7-(3-hydroxy-1-methoxy-4-methyl-2-oxopentyl)-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-4-yl] acetate
CID 162989355
(2S,3S)-2-[(2S,4R,5R)-4-[(2S,5S)-4-[(2S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-6-[(2S,5S)-5-hydroxy-6-methyloxan-2-yl]oxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
CID 90131162
[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
CID 50905734
(1S,3S)-1-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2R,4R,5R,6R)-5-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-1-methoxypentane-2,4-dione
CID 101389711
methyl (2S)-2-[[(2S)-2-[(2R,3S)-3-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetyl]amino]-3-methylbutanoate
CID 71652959
[(2S,3S,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(1S,2E,3R,4R)-2-(2-amino-2-oxoethoxy)imino-3,4-dihydroxy-1-methoxypentyl]-8,9-dihydroxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
CID 25215793
[(2R,3S,5S)-5-[(2S,3S)-3-[(2S,4R,5R)-4-[(2S,4R,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-7-[(2S,4R,5R)-5-hydroxy-4-[(2S,4R,5S)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-3-hydroxy-5-methoxy-4-oxopentan-2-yl] acetate
CID 89113702

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one?
The IUPAC name of 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one (CID 59891644) is 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one.
What is the SMILES notation for 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one?
The canonical SMILES for 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one is CC(O)C(O)C(=O)C(C)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)(C)O4)cc(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(O)C(OC3CC(C)(O)C(O)C(C)O3)C(C)(C)O2)C(O)C(C)(C)O1.
What is the InChIKey of 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one?
The InChIKey is SFELWMJCDCNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80O23/c1-21(41(59)42(60)22(2)55)28-14-26-12-25-13-27(70-36-18-32(48(65)51(5,6)75-36)71-34-16-30(57)43(61)23(3)68-34)15-29(56)39(25)44(62)40(26)45(63)46(28)73-37-19-33(49(66)52(7,8)76-37)72-35-17-31(58)50(53(9,10)77-35)74-38-20-54(11,67)47(64)24(4)69-38/h12-13,15,21-24,28,30-38,42-43,46-50,55-58,60-62,64-67H,14,16-20H2,1-11H3.
What are the key properties of 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one?
2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one has a molecular weight of 1097.21 g/mol, XLogP of 1.23, 14 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-hydroxy-6,6-dimethyloxan-2-yl]oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6,6-dimethyloxan-2-yl]oxy-3-(4,5-dihydroxy-3-oxohexan-2-yl)-8,9-dihydroxy-3,4-dihydro-2H-anthracen-1-one is sourced from PubChem (CID 59891644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).