4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid

C33H46O8 — CID 54531864

IUPAC4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
SMILESC=C1CC[C@H](CCCCOc2ccccc2)[C@H]1C[C@H]1OC1CC(OC1CCCCO1)=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C33H46O8/c1-23-16-17-24(11-5-8-18-36-25-12-3-2-4-13-25)26(23)21-27-28(39-27)22-29(40-30-14-6-9-19-37-30)32(33(34)35)41-31-15-7-10-20-38-31/h2-4,12-13,24,26-28,30-31H,1,5-11,14-22H2,(H,34,35)/t24-,26-,27+,28?,30?,31?/m0/s1
InChIKeyYXCPSOQMCBPIKZ-HWMJEKDWSA-N
MW570.72 g/mol
LogP6.75
Rot. Bonds15

About 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid

4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid (PubChem CID 54531864) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
PubChem CID54531864
Molecular FormulaC33H46O8
Molecular Weight570.72 g/mol
Exact Mass570.32
IUPAC Name4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid
SMILESC=C1CC[C@H](CCCCOc2ccccc2)[C@H]1C[C@H]1OC1CC(OC1CCCCO1)=C(OC1CCCCO1)C(=O)O
InChIInChI=1S/C33H46O8/c1-23-16-17-24(11-5-8-18-36-25-12-3-2-4-13-25)26(23)21-27-28(39-27)22-29(40-30-14-6-9-19-37-30)32(33(34)35)41-31-15-7-10-20-38-31/h2-4,12-13,24,26-28,30-31H,1,5-11,14-22H2,(H,34,35)/t24-,26-,27+,28?,30?,31?/m0/s1
InChIKeyYXCPSOQMCBPIKZ-HWMJEKDWSA-N
XLogP6.75
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
The IUPAC name of 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid (CID 54531864) is 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
The canonical SMILES for 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid is C=C1CC[C@H](CCCCOc2ccccc2)[C@H]1C[C@H]1OC1CC(OC1CCCCO1)=C(OC1CCCCO1)C(=O)O.
What is the InChIKey of 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
The InChIKey is YXCPSOQMCBPIKZ-HWMJEKDWSA-N. The full InChI is InChI=1S/C33H46O8/c1-23-16-17-24(11-5-8-18-36-25-12-3-2-4-13-25)26(23)21-27-28(39-27)22-29(40-30-14-6-9-19-37-30)32(33(34)35)41-31-15-7-10-20-38-31/h2-4,12-13,24,26-28,30-31H,1,5-11,14-22H2,(H,34,35)/t24-,26-,27+,28?,30?,31?/m0/s1.
What are the key properties of 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid?
4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid has a molecular weight of 570.72 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(1R,5S)-2-methylidene-5-(4-phenoxybutyl)cyclopentyl]methyl]oxiran-2-yl]-2,3-bis(oxan-2-yloxy)but-2-enoic acid is sourced from PubChem (CID 54531864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).