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

C15H26O — CID 162879715

IUPAC(3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol
SMILESC=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O
InChIInChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)14(16)13(12)15/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13-,14-,15-/m1/s1
InChIKeyWILHOAUMXSHURF-KBUPBQIOSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds1

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

(3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol (PubChem CID 162879715) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol.

Molecular Properties

Compound Name(3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol
PubChem CID162879715
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol
SMILESC=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O
InChIInChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)14(16)13(12)15/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13-,14-,15-/m1/s1
InChIKeyWILHOAUMXSHURF-KBUPBQIOSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol?
The IUPAC name of (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol (CID 162879715) is (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol.
What is the SMILES notation for (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol?
The canonical SMILES for (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol is C=C1CCC[C@]2(C)CC[C@H](C(C)C)[C@@H]2[C@@H]1O.
What is the InChIKey of (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol?
The InChIKey is WILHOAUMXSHURF-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)14(16)13(12)15/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol?
(3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulen-4-ol is sourced from PubChem (CID 162879715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).