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

C15H24O3 — CID 122211384

IUPAC(1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESCC1(C)[C@@H]2[C@H]3[C@@H](CO)CC[C@H]3[C@](C)(O)C(=O)C[C@@H]21
InChIInChI=1S/C15H24O3/c1-14(2)10-6-11(17)15(3,18)9-5-4-8(7-16)12(9)13(10)14/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,15+/m1/s1
InChIKeyZPCGVXKRUWKILY-OJJZAMTBSA-N
MW252.35 g/mol
LogP1.62
Rot. Bonds1

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

(1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (PubChem CID 122211384) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
PubChem CID122211384
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESCC1(C)[C@@H]2[C@H]3[C@@H](CO)CC[C@H]3[C@](C)(O)C(=O)C[C@@H]21
InChIInChI=1S/C15H24O3/c1-14(2)10-6-11(17)15(3,18)9-5-4-8(7-16)12(9)13(10)14/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,15+/m1/s1
InChIKeyZPCGVXKRUWKILY-OJJZAMTBSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-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,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The IUPAC name of (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (CID 122211384) is (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.
What is the SMILES notation for (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The canonical SMILES for (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is CC1(C)[C@@H]2[C@H]3[C@@H](CO)CC[C@H]3[C@](C)(O)C(=O)C[C@@H]21.
What is the InChIKey of (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The InChIKey is ZPCGVXKRUWKILY-OJJZAMTBSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)10-6-11(17)15(3,18)9-5-4-8(7-16)12(9)13(10)14/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12+,13+,15+/m1/s1.
What are the key properties of (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
(1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one has a molecular weight of 252.35 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-7-(hydroxymethyl)-1,1,4-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is sourced from PubChem (CID 122211384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).