7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid

C30H48O7 — CID 57224512

IUPAC7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid
SMILESCC(=O)O[C@@H]1CC[C@H](CCCCCCCC=C(C)C)[C@H]1CCCC(=O)C(=CC(=O)O)OC1CCCCO1
InChIInChI=1S/C30H48O7/c1-22(2)13-8-6-4-5-7-9-14-24-18-19-27(36-23(3)31)25(24)15-12-16-26(32)28(21-29(33)34)37-30-17-10-11-20-35-30/h13,21,24-25,27,30H,4-12,14-20H2,1-3H3,(H,33,34)/t24-,25+,27+,30?/m0/s1
InChIKeySRKBIHHRHPNWQU-FDBSBURWSA-N
MW520.71 g/mol
LogP6.89
Rot. Bonds17

About 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid

7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid (PubChem CID 57224512) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid
PubChem CID57224512
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid
SMILESCC(=O)O[C@@H]1CC[C@H](CCCCCCCC=C(C)C)[C@H]1CCCC(=O)C(=CC(=O)O)OC1CCCCO1
InChIInChI=1S/C30H48O7/c1-22(2)13-8-6-4-5-7-9-14-24-18-19-27(36-23(3)31)25(24)15-12-16-26(32)28(21-29(33)34)37-30-17-10-11-20-35-30/h13,21,24-25,27,30H,4-12,14-20H2,1-3H3,(H,33,34)/t24-,25+,27+,30?/m0/s1
InChIKeySRKBIHHRHPNWQU-FDBSBURWSA-N
XLogP6.89
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.89
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2S)-2-(9-methyldec-8-enyl)-5-oxocyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 54483661
methyl 7-[(1S,2S,3S,5R)-5-acetyloxy-3-(oxan-2-yloxy)-2-(3-oxopropyl)cyclopentyl]heptanoate
CID 22806362
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
7-[(1S,2S)-2-(5-methylnon-1-enyl)cyclopentyl]-2-(oxan-2-yloxy)hept-2-enoic acid
CID 154478842
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
2-[(1S,2S,3S)-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]acetaldehyde
CID 56976996
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
7-[(1R,2S,3R,5S)-5-acetyloxy-2-[(1R)-1-dimethylsilyloxy-2,2-dimethylpropyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 123651935
methyl 7-[(1R,2S,3R,5S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 24875831
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid (CID 57224512) is 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid is CC(=O)O[C@@H]1CC[C@H](CCCCCCCC=C(C)C)[C@H]1CCCC(=O)C(=CC(=O)O)OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid?
The InChIKey is SRKBIHHRHPNWQU-FDBSBURWSA-N. The full InChI is InChI=1S/C30H48O7/c1-22(2)13-8-6-4-5-7-9-14-24-18-19-27(36-23(3)31)25(24)15-12-16-26(32)28(21-29(33)34)37-30-17-10-11-20-35-30/h13,21,24-25,27,30H,4-12,14-20H2,1-3H3,(H,33,34)/t24-,25+,27+,30?/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid?
7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid has a molecular weight of 520.71 g/mol, XLogP of 6.89, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-acetyloxy-5-(9-methyldec-8-enyl)cyclopentyl]-3-(oxan-2-yloxy)-4-oxohept-2-enoic acid is sourced from PubChem (CID 57224512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).