(2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one

C27H42O6 — CID 58090971

IUPAC(2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one
SMILESO=C(CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1CC[C@@H](O)CCc1ccccc1)CC(CO)CO
InChIInChI=1S/C27H42O6/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/h3-5,8-9,21-22,24-26,28-30,32H,1-2,6-7,10-19H2/t22-,24+,25+,26-/m0/s1
InChIKeyVUTJIPFZGQBBIE-CDCCBSOTSA-N
MW462.63 g/mol
LogP3.23
Rot. Bonds17

About (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one

(2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one (PubChem CID 58090971) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one
PubChem CID58090971
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name(2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one
SMILESO=C(CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1CC[C@@H](O)CCc1ccccc1)CC(CO)CO
InChIInChI=1S/C27H42O6/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/h3-5,8-9,21-22,24-26,28-30,32H,1-2,6-7,10-19H2/t22-,24+,25+,26-/m0/s1
InChIKeyVUTJIPFZGQBBIE-CDCCBSOTSA-N
XLogP3.23
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

17-Phenyl-omega-trinor-PGE2
CID 5283068
Latanoprost acid
CID 6441636
7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenyl-pentyl)-cyclopentyl]-heptanoic acid
CID 15486806
16-phenyl tetranor Prostaglandin E2
CID 5283067
17-Phenyl-18,19,20-trinor-pgd2
CID 6435438
10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid
CID 156012159
15-Keto Latanoprost Acid
CID 71749686
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10046549
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10319627
(Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoic acid
CID 10409554
methyl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 10432730
methyl 7-[(1R,2S,3R)-2-(4-tert-butylphenyl)-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 11955133

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one (CID 58090971) is (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one is O=C(CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1CC[C@@H](O)CCc1ccccc1)CC(CO)CO.
What is the InChIKey of (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one?
The InChIKey is VUTJIPFZGQBBIE-CDCCBSOTSA-N. The full InChI is InChI=1S/C27H42O6/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/h3-5,8-9,21-22,24-26,28-30,32H,1-2,6-7,10-19H2/t22-,24+,25+,26-/m0/s1.
What are the key properties of (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one?
(2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one has a molecular weight of 462.63 g/mol, XLogP of 3.23, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-hydroxy-3-[10-hydroxy-9-(hydroxymethyl)-7-oxodecyl]-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentan-1-one is sourced from PubChem (CID 58090971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).