(3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one

C20H28O2 — CID 23424755

IUPAC(3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12
InChIInChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h7,10-11,18-19H,4-6,8-9,12-13H2,1-3H3/b14-7+,15-11+,16-10+/t18-,19+/m1/s1
InChIKeyXDYGLOIAEQJWFP-AQHKOHGASA-N
MW300.44 g/mol
LogP5.28
Rot. Bonds

About (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one

(3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 23424755) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID23424755
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12
InChIInChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h7,10-11,18-19H,4-6,8-9,12-13H2,1-3H3/b14-7+,15-11+,16-10+/t18-,19+/m1/s1
InChIKeyXDYGLOIAEQJWFP-AQHKOHGASA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.28
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'}

Analyze (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one (CID 23424755) is (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one is C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@H]12.
What is the InChIKey of (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is XDYGLOIAEQJWFP-AQHKOHGASA-N. The full InChI is InChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h7,10-11,18-19H,4-6,8-9,12-13H2,1-3H3/b14-7+,15-11+,16-10+/t18-,19+/m1/s1.
What are the key properties of (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one?
(3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 300.44 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5E,9E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 23424755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).