(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one

C18H30O2 — CID 101238924

IUPAC(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
SMILESCO[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)CC(=O)C[C@H]32)C1(C)C
InChIInChI=1S/C18H30O2/c1-16(2)13-6-8-17(3)11-12(19)10-14(17)18(13,4)9-7-15(16)20-5/h13-15H,6-11H2,1-5H3/t13-,14-,15+,17-,18+/m1/s1
InChIKeyXQCRWZGRWPRUOG-XHHISWJOSA-N
MW278.44 g/mol
LogP4.22
Rot. Bonds1

About (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one

(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one (PubChem CID 101238924) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
PubChem CID101238924
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
SMILESCO[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)CC(=O)C[C@H]32)C1(C)C
InChIInChI=1S/C18H30O2/c1-16(2)13-6-8-17(3)11-12(19)10-14(17)18(13,4)9-7-15(16)20-5/h13-15H,6-11H2,1-5H3/t13-,14-,15+,17-,18+/m1/s1
InChIKeyXQCRWZGRWPRUOG-XHHISWJOSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one?
The IUPAC name of (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one (CID 101238924) is (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one.
What is the SMILES notation for (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one?
The canonical SMILES for (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one is CO[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)CC(=O)C[C@H]32)C1(C)C.
What is the InChIKey of (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one?
The InChIKey is XQCRWZGRWPRUOG-XHHISWJOSA-N. The full InChI is InChI=1S/C18H30O2/c1-16(2)13-6-8-17(3)11-12(19)10-14(17)18(13,4)9-7-15(16)20-5/h13-15H,6-11H2,1-5H3/t13-,14-,15+,17-,18+/m1/s1.
What are the key properties of (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one?
(3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,7S,9aR,9bR)-7-methoxy-3a,6,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 101238924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).