1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione

C25H40O6 — CID 70464290

IUPAC1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione
SMILESCCCCC1CCC([C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC(=O)CCCCC(=O)CO)C1
InChIInChI=1S/C25H40O6/c1-2-3-6-17-9-10-18(13-17)23(29)12-11-21-22(25(31)15-24(21)30)14-19(27)7-4-5-8-20(28)16-26/h11-12,17-18,21-24,26,29-30H,2-10,13-16H2,1H3/t17?,18?,21-,22-,23-,24-/m1/s1
InChIKeyWUCIOKDYSVOXQX-RNPMEAHTSA-N
MW436.59 g/mol
LogP3.16
Rot. Bonds14

About 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione

1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione (PubChem CID 70464290) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione.

Molecular Properties

Compound Name1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione
PubChem CID70464290
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione
SMILESCCCCC1CCC([C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC(=O)CCCCC(=O)CO)C1
InChIInChI=1S/C25H40O6/c1-2-3-6-17-9-10-18(13-17)23(29)12-11-21-22(25(31)15-24(21)30)14-19(27)7-4-5-8-20(28)16-26/h11-12,17-18,21-24,26,29-30H,2-10,13-16H2,1H3/t17?,18?,21-,22-,23-,24-/m1/s1
InChIKeyWUCIOKDYSVOXQX-RNPMEAHTSA-N
XLogP3.16
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione with MolForge

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70606608
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
CID 22803311
(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one
CID 70517957
7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 35021492
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 156681966
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 10905349
7-[(1R,2R)-3-hydroxy-2-(3-hydroxyhept-1-enyl)-5-oxocyclopentyl]-6-oxohept-2-enoic acid
CID 54093312
(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 70626088
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione?
The IUPAC name of 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione (CID 70464290) is 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione.
What is the SMILES notation for 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione?
The canonical SMILES for 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione is CCCCC1CCC([C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CC(=O)CCCCC(=O)CO)C1.
What is the InChIKey of 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione?
The InChIKey is WUCIOKDYSVOXQX-RNPMEAHTSA-N. The full InChI is InChI=1S/C25H40O6/c1-2-3-6-17-9-10-18(13-17)23(29)12-11-21-22(25(31)15-24(21)30)14-19(27)7-4-5-8-20(28)16-26/h11-12,17-18,21-24,26,29-30H,2-10,13-16H2,1H3/t17?,18?,21-,22-,23-,24-/m1/s1.
What are the key properties of 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione?
1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione has a molecular weight of 436.59 g/mol, XLogP of 3.16, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione is sourced from PubChem (CID 70464290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).