(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol

C15H26O2 — CID 155546537

IUPAC(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(CO)=C[C@@H]12
InChIInChI=1S/C15H26O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-14,16-17H,4-7,9H2,1-3H3/t12-,13-,14+,15+/m0/s1
InChIKeyIDZQOYPXKXBZAG-BYNSBNAKSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds2

About (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol

(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol (PubChem CID 155546537) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol
PubChem CID155546537
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(CO)=C[C@@H]12
InChIInChI=1S/C15H26O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-14,16-17H,4-7,9H2,1-3H3/t12-,13-,14+,15+/m0/s1
InChIKeyIDZQOYPXKXBZAG-BYNSBNAKSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol?
The IUPAC name of (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol (CID 155546537) is (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol.
What is the SMILES notation for (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol?
The canonical SMILES for (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol is CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(CO)=C[C@@H]12.
What is the InChIKey of (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol?
The InChIKey is IDZQOYPXKXBZAG-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8,10,12-14,16-17H,4-7,9H2,1-3H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol?
(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol is sourced from PubChem (CID 155546537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).