4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid

C34H56O7 — CID 54093130

IUPAC4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
SMILESC=C1CC[C@H](CCCCCCCC=C(C)C)[C@H]1C[C@H]1OC1CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H56O7/c1-25(2)14-8-6-4-5-7-9-15-27-19-18-26(3)28(27)24-30-29(39-30)20-21-34(33(35)36,40-31-16-10-12-22-37-31)41-32-17-11-13-23-38-32/h14,27-32H,3-13,15-24H2,1-2H3,(H,35,36)/t27-,28-,29?,30+,31?,32?,34?/m0/s1
InChIKeyMVGPCKWBLQDAJJ-QCYORALISA-N
MW576.82 g/mol
LogP8.07
Rot. Bonds18

About 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid

4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid (PubChem CID 54093130) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
PubChem CID54093130
Molecular FormulaC34H56O7
Molecular Weight576.82 g/mol
Exact Mass576.40
IUPAC Name4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
SMILESC=C1CC[C@H](CCCCCCCC=C(C)C)[C@H]1C[C@H]1OC1CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O
InChIInChI=1S/C34H56O7/c1-25(2)14-8-6-4-5-7-9-15-27-19-18-26(3)28(27)24-30-29(39-30)20-21-34(33(35)36,40-31-16-10-12-22-37-31)41-32-17-11-13-23-38-32/h14,27-32H,3-13,15-24H2,1-2H3,(H,35,36)/t27-,28-,29?,30+,31?,32?,34?/m0/s1
InChIKeyMVGPCKWBLQDAJJ-QCYORALISA-N
XLogP8.07
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 58.07
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 162917137
7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)heptanoic acid
CID 22794408
7-[(1R,2R,5R)-2-hydroxy-5-[(1E)-9-methyldeca-1,8-dienyl]cyclopentyl]-2-methyl-2,3-bis(oxan-2-yloxy)heptanoic acid
CID 22800690
2-methyl-7-[(1R,2R)-2-[(1E)-9-methyldeca-1,8-dienyl]-5-oxocyclopentyl]-2,3-bis(oxan-2-yloxy)heptanoic acid
CID 22800692
4-[(3R)-3-[[(1R,2S)-2-[4-(3-ethylcyclopentyl)but-1-ynyl]-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 53703151
4-[(3R)-3-[[(1R,2S)-2-(4-cyclopentylbutyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 53716535
2,2-diacetyloxy-4-[(3R)-3-[[(1R,5S)-2-methylidene-5-oct-6-enylcyclopentyl]methyl]oxiran-2-yl]butanoic acid
CID 53726115
4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-methyloct-5-ynyl)cyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 53733917
4-[(3R)-3-[[(1R,2S)-2-(5-cyclopentyl-4,4-dimethylpentyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 53745842
2,2-diacetyloxy-4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(5-methylnonyl)cyclopentyl]methyl]oxiran-2-yl]butanoic acid
CID 53793454
7-[(1S,2S)-2-oct-1-enylcyclopentyl]-2-(oxan-2-yloxy)heptanoic acid
CID 53797793
4-[(3R)-3-[[(1R,2S)-2-(5-cyclopentyl-4-methylpentyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 53809582

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
The IUPAC name of 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid (CID 54093130) is 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
The canonical SMILES for 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid is C=C1CC[C@H](CCCCCCCC=C(C)C)[C@H]1C[C@H]1OC1CCC(OC1CCCCO1)(OC1CCCCO1)C(=O)O.
What is the InChIKey of 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
The InChIKey is MVGPCKWBLQDAJJ-QCYORALISA-N. The full InChI is InChI=1S/C34H56O7/c1-25(2)14-8-6-4-5-7-9-15-27-19-18-26(3)28(27)24-30-29(39-30)20-21-34(33(35)36,40-31-16-10-12-22-37-31)41-32-17-11-13-23-38-32/h14,27-32H,3-13,15-24H2,1-2H3,(H,35,36)/t27-,28-,29?,30+,31?,32?,34?/m0/s1.
What are the key properties of 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid?
4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid has a molecular weight of 576.82 g/mol, XLogP of 8.07, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid is sourced from PubChem (CID 54093130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).