(1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol

C15H26O — CID 101037932

IUPAC(1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol
SMILESCC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1
InChIInChI=1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyHTJLBKLQZZOCAC-QLFBSQMISA-N
MW222.37 g/mol
LogP3.92
Rot. Bonds1

About (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol

(1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol (PubChem CID 101037932) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol.

Molecular Properties

Compound Name(1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol
PubChem CID101037932
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol
SMILESCC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1
InChIInChI=1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyHTJLBKLQZZOCAC-QLFBSQMISA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol?
The IUPAC name of (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol (CID 101037932) is (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol.
What is the SMILES notation for (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol?
The canonical SMILES for (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol is CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1.
What is the InChIKey of (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol?
The InChIKey is HTJLBKLQZZOCAC-QLFBSQMISA-N. The full InChI is InChI=1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol?
(1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol has a molecular weight of 222.37 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-1-ol is sourced from PubChem (CID 101037932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).