(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one

C15H22O2 — CID 162999784

IUPAC(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
SMILESC[C@H]1CC(=O)C=C2[C@@H](O)C[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8-,11-,12-,13+,15+/m0/s1
InChIKeyALMYSFNKELLWOO-DGFDXLHMSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one

(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one (PubChem CID 162999784) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one.

Molecular Properties

Compound Name(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
PubChem CID162999784
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
SMILESC[C@H]1CC(=O)C=C2[C@@H](O)C[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8-,11-,12-,13+,15+/m0/s1
InChIKeyALMYSFNKELLWOO-DGFDXLHMSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
The IUPAC name of (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) is (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one.
What is the SMILES notation for (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
The canonical SMILES for (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one is C[C@H]1CC(=O)C=C2[C@@H](O)C[C@H]3[C@H](C3(C)C)[C@@]21C.
What is the InChIKey of (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
The InChIKey is ALMYSFNKELLWOO-DGFDXLHMSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8-,11-,12-,13+,15+/m0/s1.
What are the key properties of (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one?
(1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3S,7S,7aS,7bR)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one is sourced from PubChem (CID 162999784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).