(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

C14H16O2 — CID 154716698

IUPAC(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCC1=CC(C)=C2CO[C@@]3(C)C=CC(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C14H16O2/c1-8-6-9(2)12-11(15)4-5-14(3)13(12)10(8)7-16-14/h4-6,12-13H,7H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeySYINYXGMKMISGR-MCIONIFRSA-N
MW216.28 g/mol
LogP2.42
Rot. Bonds

About (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one

(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (PubChem CID 154716698) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.

Molecular Properties

Compound Name(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
PubChem CID154716698
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCC1=CC(C)=C2CO[C@@]3(C)C=CC(=O)[C@@H]1[C@@H]23
InChIInChI=1S/C14H16O2/c1-8-6-9(2)12-11(15)4-5-14(3)13(12)10(8)7-16-14/h4-6,12-13H,7H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeySYINYXGMKMISGR-MCIONIFRSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one with MolForge

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Launch Full Analysis

Related Compounds

7a-Methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 21580203
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
(1S,4R,12R)-1-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134949684
(1S,4R,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134966197
(1R,4R,12R)-1,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 134966242
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
methyl 3-[(1S,4R,12R)-9-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-1-yl]propanoate
CID 135026988
(1S,4R,12R)-1,11,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135027188
(1S,4R,12R)-1-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-5,7,10-trien-9-one
CID 135042658
(3E,3aR,7aR)-7a-methyl-3-[(E)-non-2-enylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 138982312
(3aS,7aS)-3-ethylidene-7a-methyl-3a,4-dihydro-1-benzofuran-4-id-5-one;carbanide;rhodium(3+)
CID 154716498
(1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
CID 154716699

Frequently Asked Questions

What is the IUPAC name of (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The IUPAC name of (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (CID 154716698) is (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.
What is the SMILES notation for (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The canonical SMILES for (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is CC1=CC(C)=C2CO[C@@]3(C)C=CC(=O)[C@@H]1[C@@H]23.
What is the InChIKey of (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The InChIKey is SYINYXGMKMISGR-MCIONIFRSA-N. The full InChI is InChI=1S/C14H16O2/c1-8-6-9(2)12-11(15)4-5-14(3)13(12)10(8)7-16-14/h4-6,12-13H,7H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one has a molecular weight of 216.28 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is sourced from PubChem (CID 154716698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).