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

C15H28O2 — CID 139584626

IUPAC(1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
SMILESCC(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H28O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10-14,16-17H,4-9H2,1-3H3/t10-,11?,12+,13-,14+,15-/m1/s1
InChIKeyZPYVXPAWWQZYPQ-BOTYODQHSA-N
MW240.39 g/mol
LogP2.83
Rot. Bonds2

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

(1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol (PubChem CID 139584626) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
PubChem CID139584626
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol
SMILESCC(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@H](C)[C@H]2C1
InChIInChI=1S/C15H28O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10-14,16-17H,4-9H2,1-3H3/t10-,11?,12+,13-,14+,15-/m1/s1
InChIKeyZPYVXPAWWQZYPQ-BOTYODQHSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
The IUPAC name of (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol (CID 139584626) is (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol.
What is the SMILES notation for (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
The canonical SMILES for (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol is CC(CO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@H](C)[C@H]2C1.
What is the InChIKey of (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
The InChIKey is ZPYVXPAWWQZYPQ-BOTYODQHSA-N. The full InChI is InChI=1S/C15H28O2/c1-10-4-5-14-13(10)8-12(11(2)9-16)6-7-15(14,3)17/h10-14,16-17H,4-9H2,1-3H3/t10-,11?,12+,13-,14+,15-/m1/s1.
What are the key properties of (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol?
(1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol has a molecular weight of 240.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,7S,8aR)-7-(1-hydroxypropan-2-yl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol is sourced from PubChem (CID 139584626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).