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

C15H24O3 — CID 122211382

IUPAC(1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@@H]1[C@@H]2[C@@H]3[C@H](CC(=O)[C@@](C)(O)[C@@H]2C[C@H]1O)C3(C)C
InChIInChI=1S/C15H24O3/c1-7-10(16)5-8-12(7)13-9(14(13,2)3)6-11(17)15(8,4)18/h7-10,12-13,16,18H,5-6H2,1-4H3/t7-,8+,9-,10+,12-,13-,15-/m0/s1
InChIKeyXPSJYFPJGJRACN-GVFFDQDYSA-N
MW252.35 g/mol
LogP1.62
Rot. Bonds

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

(1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (PubChem CID 122211382) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-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,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
PubChem CID122211382
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@@H]1[C@@H]2[C@@H]3[C@H](CC(=O)[C@@](C)(O)[C@@H]2C[C@H]1O)C3(C)C
InChIInChI=1S/C15H24O3/c1-7-10(16)5-8-12(7)13-9(14(13,2)3)6-11(17)15(8,4)18/h7-10,12-13,16,18H,5-6H2,1-4H3/t7-,8+,9-,10+,12-,13-,15-/m0/s1
InChIKeyXPSJYFPJGJRACN-GVFFDQDYSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
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,6R,7R,7aS,7bR)-4,6-dihydroxy-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,6R,7R,7aS,7bR)-4,6-dihydroxy-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,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (CID 122211382) is (1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-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,6R,7R,7aS,7bR)-4,6-dihydroxy-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,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is C[C@@H]1[C@@H]2[C@@H]3[C@H](CC(=O)[C@@](C)(O)[C@@H]2C[C@H]1O)C3(C)C.
What is the InChIKey of (1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The InChIKey is XPSJYFPJGJRACN-GVFFDQDYSA-N. The full InChI is InChI=1S/C15H24O3/c1-7-10(16)5-8-12(7)13-9(14(13,2)3)6-11(17)15(8,4)18/h7-10,12-13,16,18H,5-6H2,1-4H3/t7-,8+,9-,10+,12-,13-,15-/m0/s1.
What are the key properties of (1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
(1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-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, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is sourced from PubChem (CID 122211382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).