(3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one

C16H18O2 — CID 10586259

IUPAC(3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one
SMILESCOc1cccc2c1C(C)=C[C@]1(C)C(=O)CC[C@H]21
InChIInChI=1S/C16H18O2/c1-10-9-16(2)12(7-8-14(16)17)11-5-4-6-13(18-3)15(10)11/h4-6,9,12H,7-8H2,1-3H3/t12-,16+/m1/s1
InChIKeyHXQVBZVCAGOYFA-WBMJQRKESA-N
MW242.32 g/mol
LogP3.56
Rot. Bonds1

About (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one

(3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one (PubChem CID 10586259) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name(3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one
PubChem CID10586259
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one
SMILESCOc1cccc2c1C(C)=C[C@]1(C)C(=O)CC[C@H]21
InChIInChI=1S/C16H18O2/c1-10-9-16(2)12(7-8-14(16)17)11-5-4-6-13(18-3)15(10)11/h4-6,9,12H,7-8H2,1-3H3/t12-,16+/m1/s1
InChIKeyHXQVBZVCAGOYFA-WBMJQRKESA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one?
The IUPAC name of (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one (CID 10586259) is (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one.
What is the SMILES notation for (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one?
The canonical SMILES for (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one is COc1cccc2c1C(C)=C[C@]1(C)C(=O)CC[C@H]21.
What is the InChIKey of (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one?
The InChIKey is HXQVBZVCAGOYFA-WBMJQRKESA-N. The full InChI is InChI=1S/C16H18O2/c1-10-9-16(2)12(7-8-14(16)17)11-5-4-6-13(18-3)15(10)11/h4-6,9,12H,7-8H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one?
(3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one has a molecular weight of 242.32 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-6-methoxy-3a,5-dimethyl-2,9b-dihydro-1H-cyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 10586259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).