1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one

C30H40O12 — CID 163021793

IUPAC1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(COC2OCC(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C30H40O12/c31-14-19-15-39-29(25(19)35)40-16-24-26(36)27(37)28(38)30(42-24)41-23(12-6-18-3-9-21(33)10-4-18)13-22(34)11-5-17-1-7-20(32)8-2-17/h1-4,7-10,19,23-33,35-38H,5-6,11-16H2
InChIKeyQTQWZIRLXXXVRR-UHFFFAOYSA-N
MW592.64 g/mol
LogP0.16
Rot. Bonds14

About 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one

1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one (PubChem CID 163021793) has the molecular formula C30H40O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one.

Molecular Properties

Compound Name1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one
PubChem CID163021793
Molecular FormulaC30H40O12
Molecular Weight592.64 g/mol
Exact Mass592.25
IUPAC Name1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(COC2OCC(CO)C2O)C(O)C(O)C1O
InChIInChI=1S/C30H40O12/c31-14-19-15-39-29(25(19)35)40-16-24-26(36)27(37)28(38)30(42-24)41-23(12-6-18-3-9-21(33)10-4-18)13-22(34)11-5-17-1-7-20(32)8-2-17/h1-4,7-10,19,23-33,35-38H,5-6,11-16H2
InChIKeyQTQWZIRLXXXVRR-UHFFFAOYSA-N
XLogP0.16
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 50.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one with MolForge

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Related Compounds

(5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
CID 54582487
1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 74203441
(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one
CID 44608367
[(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162858459
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 86279471
(2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 11972324
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163033735
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 58249325
(2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10896097
(2R,3S,4S,5S,6S)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162963247
(2R,3R,4S,5S,6R)-2-[(2S)-4-phenylbutan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 23630788

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one?
The IUPAC name of 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one (CID 163021793) is 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one.
What is the SMILES notation for 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one?
The canonical SMILES for 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one is O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(COC2OCC(CO)C2O)C(O)C(O)C1O.
What is the InChIKey of 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one?
The InChIKey is QTQWZIRLXXXVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O12/c31-14-19-15-39-29(25(19)35)40-16-24-26(36)27(37)28(38)30(42-24)41-23(12-6-18-3-9-21(33)10-4-18)13-22(34)11-5-17-1-7-20(32)8-2-17/h1-4,7-10,19,23-33,35-38H,5-6,11-16H2.
What are the key properties of 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one?
1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one has a molecular weight of 592.64 g/mol, XLogP of 0.16, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one is sourced from PubChem (CID 163021793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).