(1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol

C15H26O2 — CID 10376935

IUPAC(1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
SMILESCC1=CC[C@@]2(C)C[C@H](O)[C@@](O)(C(C)C)[C@@H]2CC1
InChIInChI=1S/C15H26O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h7,10,12-13,16-17H,5-6,8-9H2,1-4H3/t12-,13+,14+,15-/m1/s1
InChIKeyWBVHJGBFCZGJRZ-CBBWQLFWSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol

(1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol (PubChem CID 10376935) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
PubChem CID10376935
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
SMILESCC1=CC[C@@]2(C)C[C@H](O)[C@@](O)(C(C)C)[C@@H]2CC1
InChIInChI=1S/C15H26O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h7,10,12-13,16-17H,5-6,8-9H2,1-4H3/t12-,13+,14+,15-/m1/s1
InChIKeyWBVHJGBFCZGJRZ-CBBWQLFWSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The IUPAC name of (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol (CID 10376935) is (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol.
What is the SMILES notation for (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The canonical SMILES for (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol is CC1=CC[C@@]2(C)C[C@H](O)[C@@](O)(C(C)C)[C@@H]2CC1.
What is the InChIKey of (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
The InChIKey is WBVHJGBFCZGJRZ-CBBWQLFWSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h7,10,12-13,16-17H,5-6,8-9H2,1-4H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol?
(1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,8aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol is sourced from PubChem (CID 10376935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).