methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

C27H40O5 — CID 57057119

IUPACmethyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCCCCCC(=O)C=C[C@H]1[C@@H]2CC(C=CCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H40O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h6,10,14-15,17,21,23-25,27H,3-5,7-9,11-13,16,18-19H2,1-2H3/t21-,23-,24+,25+,27?/m0/s1
InChIKeyMJTGAICWYADFQG-FETKVWQISA-N
MW444.61 g/mol
LogP5.70
Rot. Bonds12

About methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate

methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (PubChem CID 57057119) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
PubChem CID57057119
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Namemethyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate
SMILESCCCCCC(=O)C=C[C@H]1[C@@H]2CC(C=CCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C27H40O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h6,10,14-15,17,21,23-25,27H,3-5,7-9,11-13,16,18-19H2,1-2H3/t21-,23-,24+,25+,27?/m0/s1
InChIKeyMJTGAICWYADFQG-FETKVWQISA-N
XLogP5.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The IUPAC name of methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate (CID 57057119) is methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate.
What is the SMILES notation for methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The canonical SMILES for methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate is CCCCCC(=O)C=C[C@H]1[C@@H]2CC(C=CCCC(=O)OC)=C[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
The InChIKey is MJTGAICWYADFQG-FETKVWQISA-N. The full InChI is InChI=1S/C27H40O5/c1-3-4-5-11-22(28)14-15-23-24-18-20(10-6-7-12-26(29)30-2)17-21(24)19-25(23)32-27-13-8-9-16-31-27/h6,10,14-15,17,21,23-25,27H,3-5,7-9,11-13,16,18-19H2,1-2H3/t21-,23-,24+,25+,27?/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate?
methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate has a molecular weight of 444.61 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,5R,6S,6aR)-5-(oxan-2-yloxy)-6-(3-oxooct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoate is sourced from PubChem (CID 57057119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).