2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol

C15H24O — CID 51041637

IUPAC2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol
SMILESCC1=C2C=C(C(C)(C)O)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h9-10,13,16H,5-8H2,1-4H3/t10-,13+/m1/s1
InChIKeyCIUNGYCNQVTWPX-MFKMUULPSA-N
MW220.36 g/mol
LogP3.84
Rot. Bonds1

About 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol

2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol (PubChem CID 51041637) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol
PubChem CID51041637
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol
SMILESCC1=C2C=C(C(C)(C)O)CC[C@@H](C)[C@@H]2CC1
InChIInChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h9-10,13,16H,5-8H2,1-4H3/t10-,13+/m1/s1
InChIKeyCIUNGYCNQVTWPX-MFKMUULPSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol?
The IUPAC name of 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol (CID 51041637) is 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol.
What is the SMILES notation for 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol?
The canonical SMILES for 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol is CC1=C2C=C(C(C)(C)O)CC[C@@H](C)[C@@H]2CC1.
What is the InChIKey of 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol?
The InChIKey is CIUNGYCNQVTWPX-MFKMUULPSA-N. The full InChI is InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h9-10,13,16H,5-8H2,1-4H3/t10-,13+/m1/s1.
What are the key properties of 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol?
2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol has a molecular weight of 220.36 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,8aS)-3,8-dimethyl-1,2,6,7,8,8a-hexahydroazulen-5-yl]propan-2-ol is sourced from PubChem (CID 51041637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).