2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone

C20H28O5S — CID 11783835

IUPAC2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone
SMILESCC(C)=CC[C@@H]1OC(C)(C)O[C@@H](C(=O)CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C20H28O5S/c1-14(2)11-12-18-15(3)19(25-20(4,5)24-18)17(21)13-26(22,23)16-9-7-6-8-10-16/h6-11,15,18-19H,12-13H2,1-5H3/t15-,18-,19+/m0/s1
InChIKeyGOXMLIZWWAYHIF-ZYSHUDEJSA-N
MW380.51 g/mol
LogP3.54
Rot. Bonds6

About 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone

2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone (PubChem CID 11783835) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone
PubChem CID11783835
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone
SMILESCC(C)=CC[C@@H]1OC(C)(C)O[C@@H](C(=O)CS(=O)(=O)c2ccccc2)[C@H]1C
InChIInChI=1S/C20H28O5S/c1-14(2)11-12-18-15(3)19(25-20(4,5)24-18)17(21)13-26(22,23)16-9-7-6-8-10-16/h6-11,15,18-19H,12-13H2,1-5H3/t15-,18-,19+/m0/s1
InChIKeyGOXMLIZWWAYHIF-ZYSHUDEJSA-N
XLogP3.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone (CID 11783835) is 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone is CC(C)=CC[C@@H]1OC(C)(C)O[C@@H](C(=O)CS(=O)(=O)c2ccccc2)[C@H]1C.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone?
The InChIKey is GOXMLIZWWAYHIF-ZYSHUDEJSA-N. The full InChI is InChI=1S/C20H28O5S/c1-14(2)11-12-18-15(3)19(25-20(4,5)24-18)17(21)13-26(22,23)16-9-7-6-8-10-16/h6-11,15,18-19H,12-13H2,1-5H3/t15-,18-,19+/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone?
2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone has a molecular weight of 380.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(4R,5S,6S)-2,2,5-trimethyl-6-(3-methylbut-2-enyl)-1,3-dioxan-4-yl]ethanone is sourced from PubChem (CID 11783835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).