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

C15H24O2 — CID 636765

IUPAC(1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one
SMILESC[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC(=O)[C@@H]2C)[C@@]1(C)CO
InChIInChI=1S/C15H24O2/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-,9-,10+,11-,13-,14-,15-/m1/s1
InChIKeyMAVWRBGZLAYXIE-UQJMEKPASA-N
MW236.35 g/mol
LogP2.50
Rot. Bonds1

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

(1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one (PubChem CID 636765) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one
PubChem CID636765
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one
SMILESC[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC(=O)[C@@H]2C)[C@@]1(C)CO
InChIInChI=1S/C15H24O2/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-,9-,10+,11-,13-,14-,15-/m1/s1
InChIKeyMAVWRBGZLAYXIE-UQJMEKPASA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one?
The IUPAC name of (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one (CID 636765) is (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one.
What is the SMILES notation for (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one?
The canonical SMILES for (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one is C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC(=O)[C@@H]2C)[C@@]1(C)CO.
What is the InChIKey of (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one?
The InChIKey is MAVWRBGZLAYXIE-UQJMEKPASA-N. The full InChI is InChI=1S/C15H24O2/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-,9-,10+,11-,13-,14-,15-/m1/s1.
What are the key properties of (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one?
(1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one has a molecular weight of 236.35 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,4R,4aR,7R,7aR,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,4,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-3-one is sourced from PubChem (CID 636765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).