(1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol

C15H26O2 — CID 14081875

IUPAC(1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol
SMILESC=C1CC[C@@H](C(C)(C)O)C[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H26O2/c1-10-5-6-11(14(2,3)16)9-13-12(10)7-8-15(13,4)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
InChIKeyBOHKTRDVMITGRB-RGCMKSIDSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol

(1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol (PubChem CID 14081875) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol.

Molecular Properties

Compound Name(1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol
PubChem CID14081875
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol
SMILESC=C1CC[C@@H](C(C)(C)O)C[C@@H]2[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C15H26O2/c1-10-5-6-11(14(2,3)16)9-13-12(10)7-8-15(13,4)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
InChIKeyBOHKTRDVMITGRB-RGCMKSIDSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol?
The IUPAC name of (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol (CID 14081875) is (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol.
What is the SMILES notation for (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol?
The canonical SMILES for (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol is C=C1CC[C@@H](C(C)(C)O)C[C@@H]2[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol?
The InChIKey is BOHKTRDVMITGRB-RGCMKSIDSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-5-6-11(14(2,3)16)9-13-12(10)7-8-15(13,4)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1.
What are the key properties of (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol?
(1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-4-methylidene-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol is sourced from PubChem (CID 14081875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).