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

C15H22O2 — CID 10776068

IUPAC(1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-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)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-4-5-9-10(7-16)12(17)6-11-14(13(8)9)15(11,2)3/h8,11,13-14,16H,4-7H2,1-3H3/t8-,11-,13-,14-/m1/s1
InChIKeyCSYGBALGUZIIBA-KLPZLMTLSA-N
MW234.34 g/mol
LogP2.57
Rot. Bonds1

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

(1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (PubChem CID 10776068) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
PubChem CID10776068
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-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)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-4-5-9-10(7-16)12(17)6-11-14(13(8)9)15(11,2)3/h8,11,13-14,16H,4-7H2,1-3H3/t8-,11-,13-,14-/m1/s1
InChIKeyCSYGBALGUZIIBA-KLPZLMTLSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-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 (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The IUPAC name of (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (CID 10776068) is (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one.
What is the SMILES notation for (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The canonical SMILES for (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-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)C3(C)C.
What is the InChIKey of (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The InChIKey is CSYGBALGUZIIBA-KLPZLMTLSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-4-5-9-10(7-16)12(17)6-11-14(13(8)9)15(11,2)3/h8,11,13-14,16H,4-7H2,1-3H3/t8-,11-,13-,14-/m1/s1.
What are the key properties of (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
(1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one has a molecular weight of 234.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7R,7aS,7bR)-4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is sourced from PubChem (CID 10776068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).