(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one

C16H20O — CID 14710923

IUPAC(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
SMILESC[C@@H]1CC[C@H]2[C@H]1C(=O)c1ccccc1C2(C)C
InChIInChI=1S/C16H20O/c1-10-8-9-13-14(10)15(17)11-6-4-5-7-12(11)16(13,2)3/h4-7,10,13-14H,8-9H2,1-3H3/t10-,13+,14+/m1/s1
InChIKeyIXNSIKHRMSLJKV-SWHYSGLUSA-N
MW228.34 g/mol
LogP3.82
Rot. Bonds

About (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one

(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one (PubChem CID 14710923) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one.

Molecular Properties

Compound Name(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
PubChem CID14710923
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one
SMILESC[C@@H]1CC[C@H]2[C@H]1C(=O)c1ccccc1C2(C)C
InChIInChI=1S/C16H20O/c1-10-8-9-13-14(10)15(17)11-6-4-5-7-12(11)16(13,2)3/h4-7,10,13-14H,8-9H2,1-3H3/t10-,13+,14+/m1/s1
InChIKeyIXNSIKHRMSLJKV-SWHYSGLUSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one with MolForge

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Related Compounds

(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281
18,18-dimethylpentacyclo[13.2.1.04,17.05,10.011,16]octadeca-5,7,9,11(16),12,14-hexaene
CID 58224098
2-amino-4,4-dimethyl-2,3-dihydronaphthalen-1-one;hydrochloride
CID 54602990
(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
CID 12658230
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone
CID 794004
(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
(1R,2S,5S,7S,8S)-2,8-dimethyltricyclo[5.3.0.02,5]decan-6-one
CID 15516754
3,4,4-trimethyl-3H-naphthalen-1-ol
CID 91665401
4-hydroxy-2,3-dimethyl-3,4-diphenyl-2H-naphthalen-1-one
CID 10268957
2,3,3-trimethyl-1,2-dihydroindole
CID 10942760
(1-methyl-9-oxo-1,2,3,4,10,10a-hexahydrophenanthren-4a-yl) carbamate
CID 57053081

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
The IUPAC name of (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one (CID 14710923) is (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one.
What is the SMILES notation for (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
The canonical SMILES for (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one is C[C@@H]1CC[C@H]2[C@H]1C(=O)c1ccccc1C2(C)C.
What is the InChIKey of (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
The InChIKey is IXNSIKHRMSLJKV-SWHYSGLUSA-N. The full InChI is InChI=1S/C16H20O/c1-10-8-9-13-14(10)15(17)11-6-4-5-7-12(11)16(13,2)3/h4-7,10,13-14H,8-9H2,1-3H3/t10-,13+,14+/m1/s1.
What are the key properties of (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one?
(1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one has a molecular weight of 228.34 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9aS)-1,4,4-trimethyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b]naphthalen-9-one is sourced from PubChem (CID 14710923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).