(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one

C23H40O6 — CID 70596450

IUPAC(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one
SMILESCCCCCC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=C(O)C(=O)CO
InChIInChI=1S/C23H40O6/c1-3-4-8-13-23(2,29)14-9-11-18-17(20(26)15-21(18)27)10-6-5-7-12-19(25)22(28)16-24/h12,17-18,21,24-25,27,29H,3-11,13-16H2,1-2H3/t17-,18-,21-,23?/m1/s1
InChIKeyGGNZDCZGGGRKOG-PGDWZWKLSA-N
MW412.57 g/mol
LogP3.62
Rot. Bonds15

About (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one

(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one (PubChem CID 70596450) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one
PubChem CID70596450
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one
SMILESCCCCCC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=C(O)C(=O)CO
InChIInChI=1S/C23H40O6/c1-3-4-8-13-23(2,29)14-9-11-18-17(20(26)15-21(18)27)10-6-5-7-12-19(25)22(28)16-24/h12,17-18,21,24-25,27,29H,3-11,13-16H2,1-2H3/t17-,18-,21-,23?/m1/s1
InChIKeyGGNZDCZGGGRKOG-PGDWZWKLSA-N
XLogP3.62
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid
CID 18648359
(2R,3R,4R)-3-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one
CID 70593490
propan-2-yl 9-[(1R,2R,3R)-2-(4,4-difluoro-3-oxodecyl)-3-hydroxy-5-oxocyclopentyl]non-2-enoate
CID 70147156
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 40565475
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one
CID 70553290
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
methyl (E)-7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-2-enoate
CID 20672844
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
CID 58180279

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one (CID 70596450) is (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one is CCCCCC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC=C(O)C(=O)CO.
What is the InChIKey of (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one?
The InChIKey is GGNZDCZGGGRKOG-PGDWZWKLSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-4-8-13-23(2,29)14-9-11-18-17(20(26)15-21(18)27)10-6-5-7-12-19(25)22(28)16-24/h12,17-18,21,24-25,27,29H,3-11,13-16H2,1-2H3/t17-,18-,21-,23?/m1/s1.
What are the key properties of (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one?
(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one has a molecular weight of 412.57 g/mol, XLogP of 3.62, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one is sourced from PubChem (CID 70596450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).