(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane

C19H28O4S — CID 11210361

IUPAC(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1C[C@H](CCS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C19H28O4S/c1-4-5-7-10-16-15-17(23-19(2,3)22-16)13-14-24(20,21)18-11-8-6-9-12-18/h4,6,8-9,11-12,16-17H,1,5,7,10,13-15H2,2-3H3/t16-,17-/m0/s1
InChIKeyKUKCOJMWSPEBEK-IRXDYDNUSA-N
MW352.50 g/mol
LogP4.12
Rot. Bonds8

About (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane

(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane (PubChem CID 11210361) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
PubChem CID11210361
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC Name(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane
SMILESC=CCCC[C@H]1C[C@H](CCS(=O)(=O)c2ccccc2)OC(C)(C)O1
InChIInChI=1S/C19H28O4S/c1-4-5-7-10-16-15-17(23-19(2,3)22-16)13-14-24(20,21)18-11-8-6-9-12-18/h4,6,8-9,11-12,16-17H,1,5,7,10,13-15H2,2-3H3/t16-,17-/m0/s1
InChIKeyKUKCOJMWSPEBEK-IRXDYDNUSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
The IUPAC name of (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane (CID 11210361) is (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
The canonical SMILES for (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane is C=CCCC[C@H]1C[C@H](CCS(=O)(=O)c2ccccc2)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
The InChIKey is KUKCOJMWSPEBEK-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28O4S/c1-4-5-7-10-16-15-17(23-19(2,3)22-16)13-14-24(20,21)18-11-8-6-9-12-18/h4,6,8-9,11-12,16-17H,1,5,7,10,13-15H2,2-3H3/t16-,17-/m0/s1.
What are the key properties of (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane?
(4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane has a molecular weight of 352.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-6-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 11210361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).