10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one

C27H44O6 — CID 58090945

IUPAC10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one
SMILESO=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)CC(CO)CO
InChIInChI=1S/C27H44O6/c28-18-21(19-29)16-23(31)10-6-1-2-7-11-24-25(27(33)17-26(24)32)15-14-22(30)13-12-20-8-4-3-5-9-20/h3-5,8-9,21-22,24-30,32-33H,1-2,6-7,10-19H2/t22-,24+,25+,26-,27+/m0/s1
InChIKeyGFRGUKHPNSTHLW-GWDFDJHTSA-N
MW464.64 g/mol
LogP3.02
Rot. Bonds17

About 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one

10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one (PubChem CID 58090945) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one.

Molecular Properties

Compound Name10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one
PubChem CID58090945
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one
SMILESO=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)CC(CO)CO
InChIInChI=1S/C27H44O6/c28-18-21(19-29)16-23(31)10-6-1-2-7-11-24-25(27(33)17-26(24)32)15-14-22(30)13-12-20-8-4-3-5-9-20/h3-5,8-9,21-22,24-30,32-33H,1-2,6-7,10-19H2/t22-,24+,25+,26-,27+/m0/s1
InChIKeyGFRGUKHPNSTHLW-GWDFDJHTSA-N
XLogP3.02
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide
CID 59247963
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
(1S,3R,5R)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(2-hydroxypropyl)cyclopentane-1,3-diol
CID 143063579
(1S,3R,4R,5R)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-propylcyclopentane-1,3-diol
CID 129205006
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol
CID 166958638
[3-hydroxy-2-(hydroxymethyl)propanoyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 90141827
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
methyl 7-[(3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-[2-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoate
CID 162577257
2-[2-[2-[(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxyethoxy]ethoxy]ethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157026745
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648

Frequently Asked Questions

What is the IUPAC name of 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one?
The IUPAC name of 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one (CID 58090945) is 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one.
What is the SMILES notation for 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one?
The canonical SMILES for 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one is O=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)CC(CO)CO.
What is the InChIKey of 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one?
The InChIKey is GFRGUKHPNSTHLW-GWDFDJHTSA-N. The full InChI is InChI=1S/C27H44O6/c28-18-21(19-29)16-23(31)10-6-1-2-7-11-24-25(27(33)17-26(24)32)15-14-22(30)13-12-20-8-4-3-5-9-20/h3-5,8-9,21-22,24-30,32-33H,1-2,6-7,10-19H2/t22-,24+,25+,26-,27+/m0/s1.
What are the key properties of 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one?
10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one has a molecular weight of 464.64 g/mol, XLogP of 3.02, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-1-hydroxy-2-(hydroxymethyl)decan-4-one is sourced from PubChem (CID 58090945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).