(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol

C39H42O8 — CID 162835552

IUPAC(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2COc4ccc(OC)cc4[C@@H]2O)[C@@H]3O)cc1O
InChIInChI=1S/C39H42O8/c1-3-22-16-30(23-7-6-8-26(40)14-23)24(17-35(22)41)13-25-15-29(47-27-9-4-5-10-27)19-32-38(43)34(21-46-39(25)32)33-20-45-36-12-11-28(44-2)18-31(36)37(33)42/h6-8,11-12,14-19,27,33-34,37-38,40-43H,3-5,9-10,13,20-21H2,1-2H3/t33-,34+,37-,38+/m0/s1
InChIKeyUHANBUBMKMUDSK-ILRRJBECSA-N
MW638.76 g/mol
LogP7.03
Rot. Bonds8

About (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol

(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 162835552) has the molecular formula C39H42O8 and a molecular weight of 638.76 g/mol. Its IUPAC name is (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol
PubChem CID162835552
Molecular FormulaC39H42O8
Molecular Weight638.76 g/mol
Exact Mass638.29
IUPAC Name(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol
SMILESCCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2COc4ccc(OC)cc4[C@@H]2O)[C@@H]3O)cc1O
InChIInChI=1S/C39H42O8/c1-3-22-16-30(23-7-6-8-26(40)14-23)24(17-35(22)41)13-25-15-29(47-27-9-4-5-10-27)19-32-38(43)34(21-46-39(25)32)33-20-45-36-12-11-28(44-2)18-31(36)37(33)42/h6-8,11-12,14-19,27,33-34,37-38,40-43H,3-5,9-10,13,20-21H2,1-2H3/t33-,34+,37-,38+/m0/s1
InChIKeyUHANBUBMKMUDSK-ILRRJBECSA-N
XLogP7.03
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol (CID 162835552) is (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol is CCc1cc(-c2cccc(O)c2)c(Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2COc4ccc(OC)cc4[C@@H]2O)[C@@H]3O)cc1O.
What is the InChIKey of (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is UHANBUBMKMUDSK-ILRRJBECSA-N. The full InChI is InChI=1S/C39H42O8/c1-3-22-16-30(23-7-6-8-26(40)14-23)24(17-35(22)41)13-25-15-29(47-27-9-4-5-10-27)19-32-38(43)34(21-46-39(25)32)33-20-45-36-12-11-28(44-2)18-31(36)37(33)42/h6-8,11-12,14-19,27,33-34,37-38,40-43H,3-5,9-10,13,20-21H2,1-2H3/t33-,34+,37-,38+/m0/s1.
What are the key properties of (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol?
(3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 638.76 g/mol, XLogP of 7.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 162835552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).