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

C16H18O2 — CID 154716699

IUPAC(1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCC1=C2CO[C@@]3(C)C=CC(=O)[C@@H](C=C1C1CC1)[C@@H]23
InChIInChI=1S/C16H18O2/c1-9-11(10-3-4-10)7-12-14(17)5-6-16(2)15(12)13(9)8-18-16/h5-7,10,12,15H,3-4,8H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyPKALTBMVXDDMSY-KCXAZCMYSA-N
MW242.32 g/mol
LogP2.81
Rot. Bonds1

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

(1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (PubChem CID 154716699) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.

Molecular Properties

Compound Name(1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
PubChem CID154716699
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
SMILESCC1=C2CO[C@@]3(C)C=CC(=O)[C@@H](C=C1C1CC1)[C@@H]23
InChIInChI=1S/C16H18O2/c1-9-11(10-3-4-10)7-12-14(17)5-6-16(2)15(12)13(9)8-18-16/h5-7,10,12,15H,3-4,8H2,1-2H3/t12-,15+,16+/m1/s1
InChIKeyPKALTBMVXDDMSY-KCXAZCMYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(1S,8R,12S)-1,5,7-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
CID 154716698
(1S,8R,12S)-6,7-diethyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one
CID 154716700
1-(4-methylidene-4aH-naphthalen-2-yl)-3-[5-(spiro[2.2]pentan-2-ylmethoxymethyl)-3aH-inden-2-yl]propan-1-one
CID 170392356
3-[5-[(1-cyclopropylcyclopropyl)oxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
CID 170392452
3-[5-(2-cyclopropylethoxymethyl)-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
CID 170392482

Frequently Asked Questions

What is the IUPAC name of (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The IUPAC name of (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one (CID 154716699) is (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one.
What is the SMILES notation for (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The canonical SMILES for (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is CC1=C2CO[C@@]3(C)C=CC(=O)[C@@H](C=C1C1CC1)[C@@H]23.
What is the InChIKey of (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
The InChIKey is PKALTBMVXDDMSY-KCXAZCMYSA-N. The full InChI is InChI=1S/C16H18O2/c1-9-11(10-3-4-10)7-12-14(17)5-6-16(2)15(12)13(9)8-18-16/h5-7,10,12,15H,3-4,8H2,1-2H3/t12-,15+,16+/m1/s1.
What are the key properties of (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one?
(1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one has a molecular weight of 242.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,12S)-6-cyclopropyl-1,5-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,6,10-trien-9-one is sourced from PubChem (CID 154716699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).