(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one

C15H22O2 — CID 25179732

IUPAC(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CC[C@@H](O)C2=CC(=O)[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3/t8-,10+,12-,13+,15+/m0/s1
InChIKeyKDPNSOLPHGZUAY-RHVNPFLSSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one

(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one (PubChem CID 25179732) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one.

Molecular Properties

Compound Name(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
PubChem CID25179732
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
SMILESC[C@H]1CC[C@@H](O)C2=CC(=O)[C@H]3[C@H](C3(C)C)[C@@]21C
InChIInChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3/t8-,10+,12-,13+,15+/m0/s1
InChIKeyKDPNSOLPHGZUAY-RHVNPFLSSA-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,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The IUPAC name of (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one (CID 25179732) is (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one.
What is the SMILES notation for (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The canonical SMILES for (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one is C[C@H]1CC[C@@H](O)C2=CC(=O)[C@H]3[C@H](C3(C)C)[C@@]21C.
What is the InChIKey of (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
The InChIKey is KDPNSOLPHGZUAY-RHVNPFLSSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h7-8,10,12-13,16H,5-6H2,1-4H3/t8-,10+,12-,13+,15+/m0/s1.
What are the key properties of (1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one?
(1aS,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-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,4R,7S,7aS,7bR)-4-hydroxy-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one is sourced from PubChem (CID 25179732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).