1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

C29H34O15 — CID 162907858

IUPAC1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](CO[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c(C)c(O)c1C2=O
InChIInChI=1S/C29H34O15/c1-9-14(7-13-18(19(9)30)23(34)17-12(21(13)32)5-11(39-3)6-15(17)40-4)43-29-27(38)25(36)22(33)16(44-29)8-41-28-26(37)24(35)20(31)10(2)42-28/h5-7,10,16,20,22,24-31,33,35-38H,8H2,1-4H3/t10-,16+,20-,22+,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyXFJWNKRYFKDZLO-BTCOHNNASA-N
MW622.58 g/mol
LogP-1.48
Rot. Bonds7

About 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 162907858) has the molecular formula C29H34O15 and a molecular weight of 622.58 g/mol. Its IUPAC name is 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID162907858
Molecular FormulaC29H34O15
Molecular Weight622.58 g/mol
Exact Mass622.19
IUPAC Name1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILESCOc1cc(OC)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](CO[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c(C)c(O)c1C2=O
InChIInChI=1S/C29H34O15/c1-9-14(7-13-18(19(9)30)23(34)17-12(21(13)32)5-11(39-3)6-15(17)40-4)43-29-27(38)25(36)22(33)16(44-29)8-41-28-26(37)24(35)20(31)10(2)42-28/h5-7,10,16,20,22,24-31,33,35-38H,8H2,1-4H3/t10-,16+,20-,22+,24+,25-,26+,27+,28+,29+/m1/s1
InChIKeyXFJWNKRYFKDZLO-BTCOHNNASA-N
XLogP-1.48
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 5-1.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione with MolForge

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Related Compounds

1-hydroxy-6,7,8-trimethoxy-2-methyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162926415
1,8-dihydroxy-2-methyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162905211
1,2,3,6-tetramethoxy-7-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162997714
1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 12905421
1,5-dihydroxy-8-methoxy-2-methyl-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione
CID 162938382
1-hydroxy-2,5-dimethoxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 10699302
10-hydroxy-5,7-dimethoxy-3-methyl-9-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one
CID 85319942
(2R,3R,4R,5R,6R)-2-methyl-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 163049795
(2R,3R,4R,5R,6R)-2-[[(2S,3S,4R,5S,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162997864
1,5-dihydroxy-2-methoxy-7-methyl-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 163019381
6-methoxy-7-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030985
6-methoxy-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 163030987

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The IUPAC name of 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione (CID 162907858) is 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is COc1cc(OC)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](CO[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c(C)c(O)c1C2=O.
What is the InChIKey of 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
The InChIKey is XFJWNKRYFKDZLO-BTCOHNNASA-N. The full InChI is InChI=1S/C29H34O15/c1-9-14(7-13-18(19(9)30)23(34)17-12(21(13)32)5-11(39-3)6-15(17)40-4)43-29-27(38)25(36)22(33)16(44-29)8-41-28-26(37)24(35)20(31)10(2)42-28/h5-7,10,16,20,22,24-31,33,35-38H,8H2,1-4H3/t10-,16+,20-,22+,24+,25-,26+,27+,28+,29+/m1/s1.
What are the key properties of 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione?
1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 622.58 g/mol, XLogP of -1.48, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6,8-dimethoxy-2-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 162907858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).