(1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one

C15H24O2 — CID 91750058

IUPAC(1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one
SMILESC[C@@H]1CC[C@]2(O)[C@@H](C1=O)C(C)(C)C[C@H]1C[C@]12C
InChIInChI=1S/C15H24O2/c1-9-5-6-15(17)12(11(9)16)13(2,3)7-10-8-14(10,15)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12+,14-,15+/m1/s1
InChIKeyARIMXCACVHKASK-VDPPQRJLSA-N
MW236.35 g/mol
LogP2.79
Rot. Bonds

About (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one

(1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one (PubChem CID 91750058) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one.

Molecular Properties

Compound Name(1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one
PubChem CID91750058
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one
SMILESC[C@@H]1CC[C@]2(O)[C@@H](C1=O)C(C)(C)C[C@H]1C[C@]12C
InChIInChI=1S/C15H24O2/c1-9-5-6-15(17)12(11(9)16)13(2,3)7-10-8-14(10,15)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12+,14-,15+/m1/s1
InChIKeyARIMXCACVHKASK-VDPPQRJLSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one?
The IUPAC name of (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one (CID 91750058) is (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one.
What is the SMILES notation for (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one?
The canonical SMILES for (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one is C[C@@H]1CC[C@]2(O)[C@@H](C1=O)C(C)(C)C[C@H]1C[C@]12C.
What is the InChIKey of (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one?
The InChIKey is ARIMXCACVHKASK-VDPPQRJLSA-N. The full InChI is InChI=1S/C15H24O2/c1-9-5-6-15(17)12(11(9)16)13(2,3)7-10-8-14(10,15)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10+,12+,14-,15+/m1/s1.
What are the key properties of (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one?
(1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one has a molecular weight of 236.35 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,5R,7aS,7bR)-7a-hydroxy-3,3,5,7b-tetramethyl-1a,2,3a,5,6,7-hexahydro-1H-cyclopropa[a]naphthalen-4-one is sourced from PubChem (CID 91750058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).