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

C15H22O3 — CID 637225

IUPAC(1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESCC1=C2[C@H]([C@H]3[C@@H](CC1=O)[C@@]3(C)CO)[C@H](C)C[C@H]2O
InChIInChI=1S/C15H22O3/c1-7-4-11(18)13-8(2)10(17)5-9-14(12(7)13)15(9,3)6-16/h7,9,11-12,14,16,18H,4-6H2,1-3H3/t7-,9-,11-,12-,14-,15-/m1/s1
InChIKeyYIEFDGFNXNISQJ-FEBFAIQHSA-N
MW250.34 g/mol
LogP1.54
Rot. Bonds1

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

(1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (PubChem CID 637225) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-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,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
PubChem CID637225
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
SMILESCC1=C2[C@H]([C@H]3[C@@H](CC1=O)[C@@]3(C)CO)[C@H](C)C[C@H]2O
InChIInChI=1S/C15H22O3/c1-7-4-11(18)13-8(2)10(17)5-9-14(12(7)13)15(9,3)6-16/h7,9,11-12,14,16,18H,4-6H2,1-3H3/t7-,9-,11-,12-,14-,15-/m1/s1
InChIKeyYIEFDGFNXNISQJ-FEBFAIQHSA-N
XLogP1.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
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,5R,7R,7aS,7bR)-5-hydroxy-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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Launch Full Analysis

Related Compounds

6-Hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-en-3-one
CID 12443125
(1R,3aS,8aR)-6-(hydroxymethyl)-8a-methyl-1-propan-2-yl-1,2,3,3a,7,8-hexahydroazulen-4-one
CID 60154792
(1aR,5R,7R,7aS,7bR)-5-hydroxy-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10537674
(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
(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
(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
Sugeonol
CID 12443126
(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
Plorantinone D
CID 15834289
(1S,3S,7S,7aR)-1-acetyl-3-hydroxy-4-methyl-7-propan-2-yl-1,2,3,6,7,7a-hexahydroinden-5-one
CID 46223443
Ganosinensine
CID 139585996
Phomophyllin H
CID 139590004

Frequently Asked Questions

What is the IUPAC name of (1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-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,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one (CID 637225) is (1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-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,5R,7R,7aS,7bR)-5-hydroxy-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,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is CC1=C2[C@H]([C@H]3[C@@H](CC1=O)[C@@]3(C)CO)[C@H](C)C[C@H]2O.
What is the InChIKey of (1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
The InChIKey is YIEFDGFNXNISQJ-FEBFAIQHSA-N. The full InChI is InChI=1S/C15H22O3/c1-7-4-11(18)13-8(2)10(17)5-9-14(12(7)13)15(9,3)6-16/h7,9,11-12,14,16,18H,4-6H2,1-3H3/t7-,9-,11-,12-,14-,15-/m1/s1.
What are the key properties of (1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one?
(1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-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, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,5R,7R,7aS,7bR)-5-hydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one is sourced from PubChem (CID 637225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).