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

C41H44O8 — CID 162831766

IUPAC(3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol
SMILESOc1cccc(-c2ccc(O)cc2Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2COc4ccc(OC5CCCC5)cc4[C@@H]2O)[C@@H]3O)c1
InChIInChI=1S/C41H44O8/c42-27-7-5-6-24(17-27)33-14-12-28(43)18-25(33)16-26-19-32(49-30-10-3-4-11-30)21-35-40(45)37(23-47-41(26)35)36-22-46-38-15-13-31(20-34(38)39(36)44)48-29-8-1-2-9-29/h5-7,12-15,17-21,29-30,36-37,39-40,42-45H,1-4,8-11,16,22-23H2/t36-,37+,39-,40+/m0/s1
InChIKeyMGPGWKHULFLWEV-ZQDBTRMSSA-N
MW664.80 g/mol
LogP7.78
Rot. Bonds8

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

(3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 162831766) has the molecular formula C41H44O8 and a molecular weight of 664.80 g/mol. Its IUPAC name is (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol
PubChem CID162831766
Molecular FormulaC41H44O8
Molecular Weight664.80 g/mol
Exact Mass664.30
IUPAC Name(3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol
SMILESOc1cccc(-c2ccc(O)cc2Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2COc4ccc(OC5CCCC5)cc4[C@@H]2O)[C@@H]3O)c1
InChIInChI=1S/C41H44O8/c42-27-7-5-6-24(17-27)33-14-12-28(43)18-25(33)16-26-19-32(49-30-10-3-4-11-30)21-35-40(45)37(23-47-41(26)35)36-22-46-38-15-13-31(20-34(38)39(36)44)48-29-8-1-2-9-29/h5-7,12-15,17-21,29-30,36-37,39-40,42-45H,1-4,8-11,16,22-23H2/t36-,37+,39-,40+/m0/s1
InChIKeyMGPGWKHULFLWEV-ZQDBTRMSSA-N
XLogP7.78
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol (CID 162831766) is (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol is Oc1cccc(-c2ccc(O)cc2Cc2cc(OC3CCCC3)cc3c2OC[C@H]([C@@H]2COc4ccc(OC5CCCC5)cc4[C@@H]2O)[C@@H]3O)c1.
What is the InChIKey of (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is MGPGWKHULFLWEV-ZQDBTRMSSA-N. The full InChI is InChI=1S/C41H44O8/c42-27-7-5-6-24(17-27)33-14-12-28(43)18-25(33)16-26-19-32(49-30-10-3-4-11-30)21-35-40(45)37(23-47-41(26)35)36-22-46-38-15-13-31(20-34(38)39(36)44)48-29-8-1-2-9-29/h5-7,12-15,17-21,29-30,36-37,39-40,42-45H,1-4,8-11,16,22-23H2/t36-,37+,39-,40+/m0/s1.
What are the key properties of (3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol?
(3S,4S)-6-cyclopentyloxy-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 664.80 g/mol, XLogP of 7.78, 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-3-[(3R,4R)-6-cyclopentyloxy-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 162831766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).