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

C15H24O3 — CID 102027802

IUPAC(1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one
SMILESC[C@@H]1C(=O)C[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(O)CO)C1(C)C
InChIInChI=1S/C15H24O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)3)4-5-15(10,18)7-16/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12-,13-,15-/m1/s1
InChIKeyYKEHNOIZROQZFO-JMDDESECSA-N
MW252.35 g/mol
LogP1.62
Rot. Bonds1

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

(1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one (PubChem CID 102027802) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one
PubChem CID102027802
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one
SMILESC[C@@H]1C(=O)C[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(O)CO)C1(C)C
InChIInChI=1S/C15H24O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)3)4-5-15(10,18)7-16/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12-,13-,15-/m1/s1
InChIKeyYKEHNOIZROQZFO-JMDDESECSA-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 (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one?
The IUPAC name of (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one (CID 102027802) is (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one.
What is the SMILES notation for (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one?
The canonical SMILES for (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one is C[C@@H]1C(=O)C[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(O)CO)C1(C)C.
What is the InChIKey of (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one?
The InChIKey is YKEHNOIZROQZFO-JMDDESECSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)3)4-5-15(10,18)7-16/h8-10,12-13,16,18H,4-7H2,1-3H3/t8-,9-,10+,12-,13-,15-/m1/s1.
What are the key properties of (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one?
(1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-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 (1aR,4S,4aS,7S,7aS,7bS)-4-hydroxy-4-(hydroxymethyl)-1,1,7-trimethyl-1a,2,3,4a,5,7,7a,7b-octahydrocyclopropa[e]azulen-6-one is sourced from PubChem (CID 102027802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).