(1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one

C14H16O2 — CID 11333403

IUPAC(1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one
SMILESCC(=O)C1=C[C@@H]2[C@@]3(C)C=C[C@]2(C)C(=O)[C@@H]1C3
InChIInChI=1S/C14H16O2/c1-8(15)9-6-11-13(2)4-5-14(11,3)12(16)10(9)7-13/h4-6,10-11H,7H2,1-3H3/t10-,11-,13+,14+/m1/s1
InChIKeyWIYXRSRHOKMPFX-RFHZTLPTSA-N
MW216.28 g/mol
LogP2.30
Rot. Bonds1

About (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one

(1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one (PubChem CID 11333403) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one.

Molecular Properties

Compound Name(1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one
PubChem CID11333403
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one
SMILESCC(=O)C1=C[C@@H]2[C@@]3(C)C=C[C@]2(C)C(=O)[C@@H]1C3
InChIInChI=1S/C14H16O2/c1-8(15)9-6-11-13(2)4-5-14(11,3)12(16)10(9)7-13/h4-6,10-11H,7H2,1-3H3/t10-,11-,13+,14+/m1/s1
InChIKeyWIYXRSRHOKMPFX-RFHZTLPTSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one?
The IUPAC name of (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one (CID 11333403) is (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one.
What is the SMILES notation for (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one?
The canonical SMILES for (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one is CC(=O)C1=C[C@@H]2[C@@]3(C)C=C[C@]2(C)C(=O)[C@@H]1C3.
What is the InChIKey of (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one?
The InChIKey is WIYXRSRHOKMPFX-RFHZTLPTSA-N. The full InChI is InChI=1S/C14H16O2/c1-8(15)9-6-11-13(2)4-5-14(11,3)12(16)10(9)7-13/h4-6,10-11H,7H2,1-3H3/t10-,11-,13+,14+/m1/s1.
What are the key properties of (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one?
(1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one has a molecular weight of 216.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7R)-9-acetyl-3,6-dimethyltricyclo[4.3.1.03,7]deca-4,8-dien-2-one is sourced from PubChem (CID 11333403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).