(1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

C12H16O2 — CID 24776744

IUPAC(1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCC1=C[C@H]2[C@]3(C)CO[C@@]2(C)C(=O)[C@H]1C3
InChIInChI=1S/C12H16O2/c1-7-4-9-11(2)5-8(7)10(13)12(9,3)14-6-11/h4,8-9H,5-6H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyVEKVCRXVEBPRQS-FSZOTQKASA-N
MW192.26 g/mol
LogP1.95
Rot. Bonds

About (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

(1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 24776744) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID24776744
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCC1=C[C@H]2[C@]3(C)CO[C@@]2(C)C(=O)[C@H]1C3
InChIInChI=1S/C12H16O2/c1-7-4-9-11(2)5-8(7)10(13)12(9,3)14-6-11/h4,8-9H,5-6H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyVEKVCRXVEBPRQS-FSZOTQKASA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-Oxa-tricyclo(4,3,1,03,7)dec-8-en-2-one
CID 129847970
8-Bromo-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 134982755
1',10'-Dimethylspiro[oxirane-2,9'-tricyclo[5.2.2.02,6]undeca-4,10-diene]-8'-one
CID 135038838
(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095253
(1R,3R,6R,7S,10S)-7-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095254
3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 164671241
(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10967671
3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
9-Methoxy-6,10,11-trimethyl-2-methylidene-8-oxatetracyclo[7.3.1.01,5.06,10]trideca-4,11-dien-13-one
CID 57667279
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 24776744) is (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CC1=C[C@H]2[C@]3(C)CO[C@@]2(C)C(=O)[C@H]1C3.
What is the InChIKey of (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is VEKVCRXVEBPRQS-FSZOTQKASA-N. The full InChI is InChI=1S/C12H16O2/c1-7-4-9-11(2)5-8(7)10(13)12(9,3)14-6-11/h4,8-9H,5-6H2,1-3H3/t8-,9-,11-,12+/m0/s1.
What are the key properties of (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7S)-3,6,9-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 24776744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).