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

C15H22O2 — CID 156581322

IUPAC(1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESC[C@H]1CC[C@@H]2[C@H]([C@@H]3C1=CC(=O)[C@@H]3C)[C@]2(C)CO
InChIInChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3/t8-,9-,11+,13-,14+,15+/m0/s1
InChIKeySPWVRCPZVAYVRO-XAWWPNRFSA-N
MW234.34 g/mol
LogP2.42
Rot. Bonds1

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

(1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (PubChem CID 156581322) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.

Molecular Properties

Compound Name(1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
PubChem CID156581322
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
SMILESC[C@H]1CC[C@@H]2[C@H]([C@@H]3C1=CC(=O)[C@@H]3C)[C@]2(C)CO
InChIInChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3/t8-,9-,11+,13-,14+,15+/m0/s1
InChIKeySPWVRCPZVAYVRO-XAWWPNRFSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The IUPAC name of (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one (CID 156581322) is (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one.
What is the SMILES notation for (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The canonical SMILES for (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is C[C@H]1CC[C@@H]2[C@H]([C@@H]3C1=CC(=O)[C@@H]3C)[C@]2(C)CO.
What is the InChIKey of (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
The InChIKey is SPWVRCPZVAYVRO-XAWWPNRFSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3/t8-,9-,11+,13-,14+,15+/m0/s1.
What are the key properties of (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one?
(1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one has a molecular weight of 234.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one is sourced from PubChem (CID 156581322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).