(4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane

C17H24O4S — CID 10936240

IUPAC(4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1OC(C)(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H24O4S/c1-5-9-15-13(2)16(21-17(3,4)20-15)12-22(18,19)14-10-7-6-8-11-14/h5-8,10-11,13,15-16H,1,9,12H2,2-4H3/t13-,15+,16-/m1/s1
InChIKeyPWHQCOUFGCVPQZ-VNQPRFMTSA-N
MW324.44 g/mol
LogP3.19
Rot. Bonds5

About (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane

(4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane (PubChem CID 10936240) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane
PubChem CID10936240
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1OC(C)(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C17H24O4S/c1-5-9-15-13(2)16(21-17(3,4)20-15)12-22(18,19)14-10-7-6-8-11-14/h5-8,10-11,13,15-16H,1,9,12H2,2-4H3/t13-,15+,16-/m1/s1
InChIKeyPWHQCOUFGCVPQZ-VNQPRFMTSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane (CID 10936240) is (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane is C=CC[C@@H]1OC(C)(C)O[C@H](CS(=O)(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane?
The InChIKey is PWHQCOUFGCVPQZ-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H24O4S/c1-5-9-15-13(2)16(21-17(3,4)20-15)12-22(18,19)14-10-7-6-8-11-14/h5-8,10-11,13,15-16H,1,9,12H2,2-4H3/t13-,15+,16-/m1/s1.
What are the key properties of (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane?
(4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane has a molecular weight of 324.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-(benzenesulfonylmethyl)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 10936240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).