(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C25H24O9 — CID 162931640

IUPAC(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1OC(c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@](C)(O)C4)CC(O)C1O
InChIInChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9?,14?,16?,21?,25-/m1/s1
InChIKeyRPINDSDUVXDEGE-LZCBRHBLSA-N
MW468.46 g/mol
LogP1.32
Rot. Bonds1

About (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 162931640) has the molecular formula C25H24O9 and a molecular weight of 468.46 g/mol. Its IUPAC name is (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID162931640
Molecular FormulaC25H24O9
Molecular Weight468.46 g/mol
Exact Mass468.14
IUPAC Name(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1OC(c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@](C)(O)C4)CC(O)C1O
InChIInChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9?,14?,16?,21?,25-/m1/s1
InChIKeyRPINDSDUVXDEGE-LZCBRHBLSA-N
XLogP1.32
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 78183248
(5S,6S)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 139590640
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
CID 139590638
9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162850557
3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
CID 163115761
5,10-dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
CID 76513741
4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione
CID 163060996
9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 10418027
(17R)-5-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 163006859
3-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-1-methylanthracene-9,10-dione
CID 10738783
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-hydroxy-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
CID 101022579
(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725

Frequently Asked Questions

What is the IUPAC name of (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 162931640) is (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is CC1OC(c2ccc3c(c2O)C(=O)c2c(O)cc4c(c2C3=O)C(=O)C[C@](C)(O)C4)CC(O)C1O.
What is the InChIKey of (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is RPINDSDUVXDEGE-LZCBRHBLSA-N. The full InChI is InChI=1S/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9?,14?,16?,21?,25-/m1/s1.
What are the key properties of (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 468.46 g/mol, XLogP of 1.32, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 162931640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).