(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one

C20H26O2 — CID 164675724

IUPAC(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C=C4C(C)C
InChIInChI=1S/C20H26O2/c1-12(2)16-10-17(21)18(5)11-19-14(4)6-7-15(19)13(3)8-9-20(16,18)22-19/h8,10,12,15H,4,6-7,9,11H2,1-3,5H3/t15-,18+,19-,20-/m0/s1
InChIKeyVVWFPNCCLPXOBE-LDTOTXGLSA-N
MW298.43 g/mol
LogP4.37
Rot. Bonds1

About (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one

(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one (PubChem CID 164675724) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one.

Molecular Properties

Compound Name(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
PubChem CID164675724
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C=C4C(C)C
InChIInChI=1S/C20H26O2/c1-12(2)16-10-17(21)18(5)11-19-14(4)6-7-15(19)13(3)8-9-20(16,18)22-19/h8,10,12,15H,4,6-7,9,11H2,1-3,5H3/t15-,18+,19-,20-/m0/s1
InChIKeyVVWFPNCCLPXOBE-LDTOTXGLSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
The IUPAC name of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one (CID 164675724) is (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one.
What is the SMILES notation for (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
The canonical SMILES for (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one is C=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C=C4C(C)C.
What is the InChIKey of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
The InChIKey is VVWFPNCCLPXOBE-LDTOTXGLSA-N. The full InChI is InChI=1S/C20H26O2/c1-12(2)16-10-17(21)18(5)11-19-14(4)6-7-15(19)13(3)8-9-20(16,18)22-19/h8,10,12,15H,4,6-7,9,11H2,1-3,5H3/t15-,18+,19-,20-/m0/s1.
What are the key properties of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one has a molecular weight of 298.43 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one is sourced from PubChem (CID 164675724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).