(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one

C15H22O3 — CID 10848307

IUPAC(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESC[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@@H]21)[C@]3(C)CO
InChIInChI=1S/C15H22O3/c1-8-3-4-9-10(6-16)12(18)5-11-14(13(8)9)15(11,2)7-17/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11-,13-,14-,15-/m1/s1
InChIKeyVLGRNQGKSPLWPJ-ZENKMJSXSA-N
MW250.34 g/mol
LogP1.54
Rot. Bonds2

About (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one

(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (PubChem CID 10848307) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
PubChem CID10848307
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESC[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@@H]21)[C@]3(C)CO
InChIInChI=1S/C15H22O3/c1-8-3-4-9-10(6-16)12(18)5-11-14(13(8)9)15(11,2)7-17/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11-,13-,14-,15-/m1/s1
InChIKeyVLGRNQGKSPLWPJ-ZENKMJSXSA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The IUPAC name of (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (CID 10848307) is (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one.
What is the SMILES notation for (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The canonical SMILES for (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@@H]21)[C@]3(C)CO.
What is the InChIKey of (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The InChIKey is VLGRNQGKSPLWPJ-ZENKMJSXSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-3-4-9-10(6-16)12(18)5-11-14(13(8)9)15(11,2)7-17/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11-,13-,14-,15-/m1/s1.
What are the key properties of (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
(1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one has a molecular weight of 250.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,7R,7aS,7bR)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is sourced from PubChem (CID 10848307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).