(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol

C15H28O2 — CID 102033115

IUPAC(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
SMILESC[C@H]1CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H28O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)12(15)13(10)16/h10-13,16-17H,5-9H2,1-4H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeySUNRMOIMPOGBOY-IHWVXMPCSA-N
MW240.39 g/mol
LogP2.97
Rot. Bonds1

About (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol

(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol (PubChem CID 102033115) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
PubChem CID102033115
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol
SMILESC[C@H]1CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H28O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)12(15)13(10)16/h10-13,16-17H,5-9H2,1-4H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeySUNRMOIMPOGBOY-IHWVXMPCSA-N
XLogP2.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol?
The IUPAC name of (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol (CID 102033115) is (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol.
What is the SMILES notation for (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol?
The canonical SMILES for (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol is C[C@H]1CCC[C@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2[C@H]1O.
What is the InChIKey of (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol?
The InChIKey is SUNRMOIMPOGBOY-IHWVXMPCSA-N. The full InChI is InChI=1S/C15H28O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)12(15)13(10)16/h10-13,16-17H,5-9H2,1-4H3/t10-,11+,12+,13-,15+/m0/s1.
What are the key properties of (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol?
(3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol has a molecular weight of 240.39 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-4-ol is sourced from PubChem (CID 102033115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).