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

C15H22O2 — CID 10776070

IUPAC(1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESCC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)[C@@]2(C)CO
InChIInChI=1S/C15H22O2/c1-8-4-5-10-9(2)12(17)6-11-14(13(8)10)15(11,3)7-16/h8,11,13-14,16H,4-7H2,1-3H3/t8-,11-,13-,14-,15-/m1/s1
InChIKeyFFODVFHYFVHCLI-ZENKMJSXSA-N
MW234.34 g/mol
LogP2.57
Rot. Bonds1

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

(1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (PubChem CID 10776070) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
PubChem CID10776070
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESCC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)[C@@]2(C)CO
InChIInChI=1S/C15H22O2/c1-8-4-5-10-9(2)12(17)6-11-14(13(8)10)15(11,3)7-16/h8,11,13-14,16H,4-7H2,1-3H3/t8-,11-,13-,14-,15-/m1/s1
InChIKeyFFODVFHYFVHCLI-ZENKMJSXSA-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 (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one with MolForge

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Related Compounds

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2beta,13-Dihydroxyaromadendr-1(10)-en-9-one
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CID 10537674
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CID 10776068
(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
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Violascensol
CID 10681212
(1aR,5S,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10776069
(6R,8S,8aS)-6-hydroxy-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
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Plorantinone A
CID 101711461
Scedogiine E
CID 156581336
Scedogiine F
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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The IUPAC name of (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (CID 10776070) is (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-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-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The canonical SMILES for (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is CC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1=O)[C@@]2(C)CO.
What is the InChIKey of (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The InChIKey is FFODVFHYFVHCLI-ZENKMJSXSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-4-5-10-9(2)12(17)6-11-14(13(8)10)15(11,3)7-16/h8,11,13-14,16H,4-7H2,1-3H3/t8-,11-,13-,14-,15-/m1/s1.
What are the key properties of (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
(1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-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 (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is sourced from PubChem (CID 10776070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).