(4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one

C15H24O2 — CID 45033550

IUPAC(4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
SMILESCC1(C)C2CCC(=O)[C@@]3(C)CC[C@](C)(O)[C@H]3C21
InChIInChI=1S/C15H24O2/c1-13(2)9-5-6-10(16)14(3)7-8-15(4,17)12(14)11(9)13/h9,11-12,17H,5-8H2,1-4H3/t9?,11?,12-,14+,15-/m0/s1
InChIKeyGMEVHQNPFFEYHN-FHGGIQHSSA-N
MW236.35 g/mol
LogP2.79
Rot. Bonds

About (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one

(4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one (PubChem CID 45033550) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one.

Molecular Properties

Compound Name(4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
PubChem CID45033550
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one
SMILESCC1(C)C2CCC(=O)[C@@]3(C)CC[C@](C)(O)[C@H]3C21
InChIInChI=1S/C15H24O2/c1-13(2)9-5-6-10(16)14(3)7-8-15(4,17)12(14)11(9)13/h9,11-12,17H,5-8H2,1-4H3/t9?,11?,12-,14+,15-/m0/s1
InChIKeyGMEVHQNPFFEYHN-FHGGIQHSSA-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 (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one?
The IUPAC name of (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one (CID 45033550) is (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one.
What is the SMILES notation for (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one?
The canonical SMILES for (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one is CC1(C)C2CCC(=O)[C@@]3(C)CC[C@](C)(O)[C@H]3C21.
What is the InChIKey of (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one?
The InChIKey is GMEVHQNPFFEYHN-FHGGIQHSSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2)9-5-6-10(16)14(3)7-8-15(4,17)12(14)11(9)13/h9,11-12,17H,5-8H2,1-4H3/t9?,11?,12-,14+,15-/m0/s1.
What are the key properties of (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one?
(4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-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 (4aS,7S,7aS)-7-hydroxy-1,1,4a,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-one is sourced from PubChem (CID 45033550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).