(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one

C15H20O2 — CID 6441988

IUPAC(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC/C=C1C(=O)OC2CCC/C(C)=C\CC\C=C\12
InChIInChI=1S/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3-,13-9-
InChIKeyBLDMEGILGNNZET-RSNKZGBCSA-N
MW232.32 g/mol
LogP3.69
Rot. Bonds

About (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one

(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one (PubChem CID 6441988) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one.

Molecular Properties

Compound Name(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID6441988
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one
SMILESC/C=C1C(=O)OC2CCC/C(C)=C\CC\C=C\12
InChIInChI=1S/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3-,13-9-
InChIKeyBLDMEGILGNNZET-RSNKZGBCSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one?
The IUPAC name of (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one (CID 6441988) is (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one.
What is the SMILES notation for (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one?
The canonical SMILES for (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one is C/C=C1C(=O)OC2CCC/C(C)=C\CC\C=C\12.
What is the InChIKey of (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one?
The InChIKey is BLDMEGILGNNZET-RSNKZGBCSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-12-13-9-5-4-7-11(2)8-6-10-14(13)17-15(12)16/h3,7,9,14H,4-6,8,10H2,1-2H3/b11-7-,12-3-,13-9-.
What are the key properties of (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one?
(3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aZ,7Z)-3-ethylidene-8-methyl-5,6,9,10,11,11a-hexahydrocyclodeca[b]furan-2-one is sourced from PubChem (CID 6441988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).