(1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one

C15H24O2 — CID 122211379

IUPAC(1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@H](CC(=O)[C@@]2(C)O)C1(C)C
InChIInChI=1S/C15H24O2/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11(16)15(9,4)17/h8-10,12-13,17H,5-7H2,1-4H3/t8-,9+,10-,12-,13-,15-/m0/s1
InChIKeyKHKPHGFRCLTIRU-QWXWDBDGSA-N
MW236.35 g/mol
LogP2.64
Rot. Bonds

About (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one

(1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (PubChem CID 122211379) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
PubChem CID122211379
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@H](CC(=O)[C@@]2(C)O)C1(C)C
InChIInChI=1S/C15H24O2/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11(16)15(9,4)17/h8-10,12-13,17H,5-7H2,1-4H3/t8-,9+,10-,12-,13-,15-/m0/s1
InChIKeyKHKPHGFRCLTIRU-QWXWDBDGSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The IUPAC name of (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (CID 122211379) is (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.
What is the SMILES notation for (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The canonical SMILES for (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is C[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@H](CC(=O)[C@@]2(C)O)C1(C)C.
What is the InChIKey of (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The InChIKey is KHKPHGFRCLTIRU-QWXWDBDGSA-N. The full InChI is InChI=1S/C15H24O2/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11(16)15(9,4)17/h8-10,12-13,17H,5-7H2,1-4H3/t8-,9+,10-,12-,13-,15-/m0/s1.
What are the key properties of (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
(1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one has a molecular weight of 236.35 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,4aR,7S,7aR,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is sourced from PubChem (CID 122211379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).