(3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol

C18H24O3S — CID 139039371

IUPAC(3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol
SMILESC=C1C[C@@H]2CCCCC[C@@]2(O)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O3S/c1-14-12-15-8-4-3-7-11-18(15,19)17(14)13-22(20,21)16-9-5-2-6-10-16/h2,5-6,9-10,15,17,19H,1,3-4,7-8,11-13H2/t15-,17+,18-/m0/s1
InChIKeyNNPPOBFQAIAOBN-JQHSSLGASA-N
MW320.45 g/mol
LogP3.35
Rot. Bonds3

About (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol

(3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol (PubChem CID 139039371) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol
PubChem CID139039371
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name(3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol
SMILESC=C1C[C@@H]2CCCCC[C@@]2(O)[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24O3S/c1-14-12-15-8-4-3-7-11-18(15,19)17(14)13-22(20,21)16-9-5-2-6-10-16/h2,5-6,9-10,15,17,19H,1,3-4,7-8,11-13H2/t15-,17+,18-/m0/s1
InChIKeyNNPPOBFQAIAOBN-JQHSSLGASA-N
XLogP3.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol?
The IUPAC name of (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol (CID 139039371) is (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol.
What is the SMILES notation for (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol?
The canonical SMILES for (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol is C=C1C[C@@H]2CCCCC[C@@]2(O)[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol?
The InChIKey is NNPPOBFQAIAOBN-JQHSSLGASA-N. The full InChI is InChI=1S/C18H24O3S/c1-14-12-15-8-4-3-7-11-18(15,19)17(14)13-22(20,21)16-9-5-2-6-10-16/h2,5-6,9-10,15,17,19H,1,3-4,7-8,11-13H2/t15-,17+,18-/m0/s1.
What are the key properties of (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol?
(3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol has a molecular weight of 320.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol is sourced from PubChem (CID 139039371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).