methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate

C31H50O7 — CID 86738984

IUPACmethyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)OC)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H50O7/c1-3-4-5-12-23(37-30-15-8-10-19-34-30)17-18-25-26-21-24(13-6-7-14-29(32)33-2)36-28(26)22-27(25)38-31-16-9-11-20-35-31/h6,13,17-18,23-28,30-31H,3-5,7-12,14-16,19-22H2,1-2H3/b13-6+,18-17+/t23-,24?,25+,26+,27+,28-,30?,31?/m0/s1
InChIKeyOAVZQTVHWWXJAB-TUVSCWNBSA-N
MW534.73 g/mol
LogP6.25
Rot. Bonds14

About methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate

methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate (PubChem CID 86738984) has the molecular formula C31H50O7 and a molecular weight of 534.73 g/mol. Its IUPAC name is methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
PubChem CID86738984
Molecular FormulaC31H50O7
Molecular Weight534.73 g/mol
Exact Mass534.36
IUPAC Namemethyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)OC)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C31H50O7/c1-3-4-5-12-23(37-30-15-8-10-19-34-30)17-18-25-26-21-24(13-6-7-14-29(32)33-2)36-28(26)22-27(25)38-31-16-9-11-20-35-31/h6,13,17-18,23-28,30-31H,3-5,7-12,14-16,19-22H2,1-2H3/b13-6+,18-17+/t23-,24?,25+,26+,27+,28-,30?,31?/m0/s1
InChIKeyOAVZQTVHWWXJAB-TUVSCWNBSA-N
XLogP6.25
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate?
The IUPAC name of methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate (CID 86738984) is methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate.
What is the SMILES notation for methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate?
The canonical SMILES for methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2CC(/C=C/CCC(=O)OC)O[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate?
The InChIKey is OAVZQTVHWWXJAB-TUVSCWNBSA-N. The full InChI is InChI=1S/C31H50O7/c1-3-4-5-12-23(37-30-15-8-10-19-34-30)17-18-25-26-21-24(13-6-7-14-29(32)33-2)36-28(26)22-27(25)38-31-16-9-11-20-35-31/h6,13,17-18,23-28,30-31H,3-5,7-12,14-16,19-22H2,1-2H3/b13-6+,18-17+/t23-,24?,25+,26+,27+,28-,30?,31?/m0/s1.
What are the key properties of methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate?
methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate has a molecular weight of 534.73 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate is sourced from PubChem (CID 86738984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).