(6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione

C20H26O3 — CID 56683167

IUPAC(6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione
SMILESC=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CCC1=O
InChIInChI=1S/C20H26O3/c1-13-6-5-7-15(3)18(21)11-9-14(2)12-19-17(10-8-13)16(4)20(22)23-19/h6,12,19H,3,5,7-11H2,1-2,4H3/b13-6+,14-12+/t19-/m0/s1
InChIKeyXQEIHGLRZVLPOP-KBSDNRGFSA-N
MW314.43 g/mol
LogP4.60
Rot. Bonds

About (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione

(6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione (PubChem CID 56683167) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione.

Molecular Properties

Compound Name(6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione
PubChem CID56683167
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione
SMILESC=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CCC1=O
InChIInChI=1S/C20H26O3/c1-13-6-5-7-15(3)18(21)11-9-14(2)12-19-17(10-8-13)16(4)20(22)23-19/h6,12,19H,3,5,7-11H2,1-2,4H3/b13-6+,14-12+/t19-/m0/s1
InChIKeyXQEIHGLRZVLPOP-KBSDNRGFSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione?
The IUPAC name of (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione (CID 56683167) is (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione.
What is the SMILES notation for (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione?
The canonical SMILES for (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione is C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CCC1=O.
What is the InChIKey of (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione?
The InChIKey is XQEIHGLRZVLPOP-KBSDNRGFSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-6-5-7-15(3)18(21)11-9-14(2)12-19-17(10-8-13)16(4)20(22)23-19/h6,12,19H,3,5,7-11H2,1-2,4H3/b13-6+,14-12+/t19-/m0/s1.
What are the key properties of (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione?
(6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione has a molecular weight of 314.43 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,14E,15aS)-3,6,14-trimethyl-10-methylidene-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2,11-dione is sourced from PubChem (CID 56683167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).