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

C15H26O3 — CID 11288278

IUPAC(1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol
SMILESC[C@@H]1C[C@@H](O)[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)[C@]1(C)CO
InChIInChI=1S/C15H26O3/c1-8-6-10(17)13-11(8)12-9(14(12,2)7-16)4-5-15(13,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyDDVAVJSIHXELQF-WHNZPNJCSA-N
MW254.37 g/mol
LogP1.41
Rot. Bonds1

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

(1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol (PubChem CID 11288278) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol.

Molecular Properties

Compound Name(1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol
PubChem CID11288278
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol
SMILESC[C@@H]1C[C@@H](O)[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)[C@]1(C)CO
InChIInChI=1S/C15H26O3/c1-8-6-10(17)13-11(8)12-9(14(12,2)7-16)4-5-15(13,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13+,14+,15-/m1/s1
InChIKeyDDVAVJSIHXELQF-WHNZPNJCSA-N
XLogP1.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol?
The IUPAC name of (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol (CID 11288278) is (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol.
What is the SMILES notation for (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol?
The canonical SMILES for (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol is C[C@@H]1C[C@@H](O)[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)[C@]1(C)CO.
What is the InChIKey of (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol?
The InChIKey is DDVAVJSIHXELQF-WHNZPNJCSA-N. The full InChI is InChI=1S/C15H26O3/c1-8-6-10(17)13-11(8)12-9(14(12,2)7-16)4-5-15(13,3)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13+,14+,15-/m1/s1.
What are the key properties of (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol?
(1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol has a molecular weight of 254.37 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,4R,4aR,5R,7R,7aS,7bS)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5-diol is sourced from PubChem (CID 11288278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).