(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one

C13H20O2 — CID 11218041

IUPAC(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one
SMILESCO[C@H]1C(C)=CC[C@@H]2[C@@H]1CC(=O)C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-6-10-9(12(8)15-4)7-11(14)13(10,2)3/h5,9-10,12H,6-7H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyKJCDPLLAWZZXFQ-UMNHJUIQSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds1

About (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one

(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one (PubChem CID 11218041) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one
PubChem CID11218041
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one
SMILESCO[C@H]1C(C)=CC[C@@H]2[C@@H]1CC(=O)C2(C)C
InChIInChI=1S/C13H20O2/c1-8-5-6-10-9(12(8)15-4)7-11(14)13(10,2)3/h5,9-10,12H,6-7H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyKJCDPLLAWZZXFQ-UMNHJUIQSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one with MolForge

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Related Compounds

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Clavirolide D
CID 23426979
Clavulactone
CID 44567097
(1R,3S,5S,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 53326625
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
(1S,3R,7Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-7,13-diene-5,15-dione
CID 101372774
(1S,3R,6Z,10S,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
CID 101372776
(1S,3R,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 162908500
(1R,3S,6E,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,15-dione
CID 166633932
(1R,3S,6Z,10R,17S)-3,7,10,14-tetramethyl-16-oxatricyclo[8.6.1.013,17]heptadeca-6,13-diene-5,12,15-trione
CID 166635341
3,18-Dolabelladiene
CID 54608901
(1S,3R,7S,9Z,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,9-dien-2-one
CID 10734222

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one?
The IUPAC name of (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one (CID 11218041) is (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one.
What is the SMILES notation for (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one?
The canonical SMILES for (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one is CO[C@H]1C(C)=CC[C@@H]2[C@@H]1CC(=O)C2(C)C.
What is the InChIKey of (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one?
The InChIKey is KJCDPLLAWZZXFQ-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-5-6-10-9(12(8)15-4)7-11(14)13(10,2)3/h5,9-10,12H,6-7H2,1-4H3/t9-,10+,12-/m0/s1.
What are the key properties of (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one?
(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one is sourced from PubChem (CID 11218041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).