2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid

C30H34O8 — CID 70591860

IUPAC2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C=CC(=O)CCc2ccccc2OC2CCCCO2)[C@@H](OC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C30H34O8/c31-22(14-13-20-8-4-5-11-26(20)37-29-12-6-7-17-36-29)15-16-23-24(18-28(33)34)25(32)19-27(23)38-30(35)21-9-2-1-3-10-21/h1-5,8-11,15-16,23-25,27,29,32H,6-7,12-14,17-19H2,(H,33,34)/t23-,24-,25+,27-,29?/m0/s1
InChIKeyFJJKBTHCOAQRJX-WUSXCGPQSA-N
MW522.59 g/mol
LogP4.35
Rot. Bonds11

About 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid

2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid (PubChem CID 70591860) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid
PubChem CID70591860
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C=CC(=O)CCc2ccccc2OC2CCCCO2)[C@@H](OC(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C30H34O8/c31-22(14-13-20-8-4-5-11-26(20)37-29-12-6-7-17-36-29)15-16-23-24(18-28(33)34)25(32)19-27(23)38-30(35)21-9-2-1-3-10-21/h1-5,8-11,15-16,23-25,27,29,32H,6-7,12-14,17-19H2,(H,33,34)/t23-,24-,25+,27-,29?/m0/s1
InChIKeyFJJKBTHCOAQRJX-WUSXCGPQSA-N
XLogP4.35
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R,3S,5S)-3-benzoyloxy-5-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]acetic acid
CID 70620147
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 70577341
2-[2-(7-cyano-3-oxohept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619509
2-[(1R,2R,3R,5S)-2-formyl-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 22789639
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)-3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]acetic acid
CID 22791957
2-[2-(7-cyano-3-hydroxyhept-1-enyl)-5-hydroxy-3-(4-phenylbenzoyl)oxycyclopentyl]acetic acid
CID 70619541
[(1R,2S,4R)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 11255661
2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 70610322
2-[(2S,3R,5S)-3-benzoyloxy-5-hydroxy-2-(methoxymethyl)cyclopentyl]acetic acid
CID 70596643
2-(2-hexylphenoxy)oxane
CID 70186744
(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid (CID 70591860) is 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid is O=C(O)C[C@H]1[C@H](C=CC(=O)CCc2ccccc2OC2CCCCO2)[C@@H](OC(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid?
The InChIKey is FJJKBTHCOAQRJX-WUSXCGPQSA-N. The full InChI is InChI=1S/C30H34O8/c31-22(14-13-20-8-4-5-11-26(20)37-29-12-6-7-17-36-29)15-16-23-24(18-28(33)34)25(32)19-27(23)38-30(35)21-9-2-1-3-10-21/h1-5,8-11,15-16,23-25,27,29,32H,6-7,12-14,17-19H2,(H,33,34)/t23-,24-,25+,27-,29?/m0/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid?
2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid has a molecular weight of 522.59 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-3-benzoyloxy-5-hydroxy-2-[5-[2-(oxan-2-yloxy)phenyl]-3-oxopent-1-enyl]cyclopentyl]acetic acid is sourced from PubChem (CID 70591860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).