2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid

C25H35ClO6 — CID 88809071

IUPAC2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid
SMILESCCCCC(C)(C)[C@@H](OC)C(Cl)=C[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H35ClO6/c1-5-6-12-25(2,3)23(31-4)19(26)13-18-17(14-22(28)29)20(27)15-21(18)32-24(30)16-10-8-7-9-11-16/h7-11,13,17-18,20-21,23,27H,5-6,12,14-15H2,1-4H3,(H,28,29)/t17-,18-,20+,21-,23+/m1/s1
InChIKeyXWKOLNIWRZOHEF-MDBOPMCTSA-N
MW467.00 g/mol
LogP5.04
Rot. Bonds11

About 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid

2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid (PubChem CID 88809071) has the molecular formula C25H35ClO6 and a molecular weight of 467.00 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid
PubChem CID88809071
Molecular FormulaC25H35ClO6
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Name2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid
SMILESCCCCC(C)(C)[C@@H](OC)C(Cl)=C[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H35ClO6/c1-5-6-12-25(2,3)23(31-4)19(26)13-18-17(14-22(28)29)20(27)15-21(18)32-24(30)16-10-8-7-9-11-16/h7-11,13,17-18,20-21,23,27H,5-6,12,14-15H2,1-4H3,(H,28,29)/t17-,18-,20+,21-,23+/m1/s1
InChIKeyXWKOLNIWRZOHEF-MDBOPMCTSA-N
XLogP5.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(2-chloro-3-oxo-4-phenoxybut-1-enyl)-5-hydroxycyclopentyl]acetic acid
CID 88809359
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyloct-1-enyl)cyclopentyl]acetic acid
CID 70619912
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-methyl-4-phenoxypent-1-enyl)cyclopentyl]acetic acid
CID 70572917
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-(1,2-dichloro-3-oxo-4-phenylpentyl)-5-hydroxycyclopentyl]acetic acid
CID 88822585
2-[(1R,2R,3R,5S)-3-benzoyloxy-5-hydroxy-2-(1-hydroxy-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70570230
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619541
[(1R,2R,3S,4S)-4-benzoyloxy-3-formyl-2-[(Z)-5-methoxy-5-oxopent-2-enyl]cyclopentyl] benzoate
CID 10742183

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid (CID 88809071) is 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid is CCCCC(C)(C)[C@@H](OC)C(Cl)=C[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid?
The InChIKey is XWKOLNIWRZOHEF-MDBOPMCTSA-N. The full InChI is InChI=1S/C25H35ClO6/c1-5-6-12-25(2,3)23(31-4)19(26)13-18-17(14-22(28)29)20(27)15-21(18)32-24(30)16-10-8-7-9-11-16/h7-11,13,17-18,20-21,23,27H,5-6,12,14-15H2,1-4H3,(H,28,29)/t17-,18-,20+,21-,23+/m1/s1.
What are the key properties of 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid?
2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid has a molecular weight of 467.00 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5S)-3-benzoyloxy-2-[(3R)-2-chloro-3-methoxy-4,4-dimethyloct-1-enyl]-5-hydroxycyclopentyl]acetic acid is sourced from PubChem (CID 88809071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).