7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid

C30H46O7 — CID 54171930

IUPAC7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
SMILESCCCC#CCCC[C@H]1CCC(=O)[C@@H]1CC=CCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H46O7/c1-2-3-4-5-6-8-15-24-19-20-26(31)25(24)16-9-7-12-21-30(29(32)33,36-27-17-10-13-22-34-27)37-28-18-11-14-23-35-28/h7,9,24-25,27-28H,2-3,6,8,10-23H2,1H3,(H,32,33)/t24-,25+,27?,28?,30?/m0/s1
InChIKeyOVPQLGOXKAPMBI-ZENIKWQPSA-N
MW518.69 g/mol
LogP6.15
Rot. Bonds14

About 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid

7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid (PubChem CID 54171930) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
PubChem CID54171930
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid
SMILESCCCC#CCCC[C@H]1CCC(=O)[C@@H]1CC=CCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C30H46O7/c1-2-3-4-5-6-8-15-24-19-20-26(31)25(24)16-9-7-12-21-30(29(32)33,36-27-17-10-13-22-34-27)37-28-18-11-14-23-35-28/h7,9,24-25,27-28H,2-3,6,8,10-23H2,1H3,(H,32,33)/t24-,25+,27?,28?,30?/m0/s1
InChIKeyOVPQLGOXKAPMBI-ZENIKWQPSA-N
XLogP6.15
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid (CID 54171930) is 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid is CCCC#CCCC[C@H]1CCC(=O)[C@@H]1CC=CCCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
The InChIKey is OVPQLGOXKAPMBI-ZENIKWQPSA-N. The full InChI is InChI=1S/C30H46O7/c1-2-3-4-5-6-8-15-24-19-20-26(31)25(24)16-9-7-12-21-30(29(32)33,36-27-17-10-13-22-34-27)37-28-18-11-14-23-35-28/h7,9,24-25,27-28H,2-3,6,8,10-23H2,1H3,(H,32,33)/t24-,25+,27?,28?,30?/m0/s1.
What are the key properties of 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid?
7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid has a molecular weight of 518.69 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-oct-4-ynyl-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hept-5-enoic acid is sourced from PubChem (CID 54171930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).