(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one

C15H22O — CID 154790916

IUPAC(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
SMILESCC1CC(=O)C=C2CC[C@@H]3[C@@H](C3(C)C)[C@]21C
InChIInChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9?,12-,13+,15+/m1/s1
InChIKeyOHIBAYUTHVYXER-FDTIKOEOSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one

(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one (PubChem CID 154790916) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one.

Molecular Properties

Compound Name(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
PubChem CID154790916
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
SMILESCC1CC(=O)C=C2CC[C@@H]3[C@@H](C3(C)C)[C@]21C
InChIInChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9?,12-,13+,15+/m1/s1
InChIKeyOHIBAYUTHVYXER-FDTIKOEOSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one with MolForge

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Related Compounds

(1aS,7R,7bR)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
CID 91753525
5-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68964317
(1R,8R,9R,10R,13S,14R,17Z)-1,10,13-trimethyl-17-[(Z)-[(1S,8S,9R,10R,13S,14R)-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125113324
(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
CID 162999784
(8S,9S,10R,13S,14S,17S)-1,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91071154
(1aR,1bR,2R)-1,1,1b,2-tetramethyl-1a,2,3,6a-tetrahydrocyclopropa[a]indene-4,6-dione
CID 130318621
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008
(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 57002997
(10R,13S,17S)-17-acetyl-1,10,13-trimethyl-11-methylidene-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89044750
(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88813576
(1aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 171338423
(1aS,7R,7aR,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 21124439

Frequently Asked Questions

What is the IUPAC name of (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
The IUPAC name of (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one (CID 154790916) is (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one.
What is the SMILES notation for (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
The canonical SMILES for (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one is CC1CC(=O)C=C2CC[C@@H]3[C@@H](C3(C)C)[C@]21C.
What is the InChIKey of (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
The InChIKey is OHIBAYUTHVYXER-FDTIKOEOSA-N. The full InChI is InChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9?,12-,13+,15+/m1/s1.
What are the key properties of (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one has a molecular weight of 218.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one is sourced from PubChem (CID 154790916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).