(2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran

C21H28O5S — CID 10905269

IUPAC(2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran
SMILESCC1=CCO[C@H](/C=C/[C@@H]2OC(C)(C)O[C@H]2CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H28O5S/c1-16-11-13-24-17(15-16)9-10-19-20(26-21(2,3)25-19)12-14-27(22,23)18-7-5-4-6-8-18/h4-11,17,19-20H,12-15H2,1-3H3/b10-9+/t17-,19+,20+/m1/s1
InChIKeyDPMUZJBFBWHMAH-IYYNWDGUSA-N
MW392.52 g/mol
LogP3.66
Rot. Bonds6

About (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran

(2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran (PubChem CID 10905269) has the molecular formula C21H28O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran
PubChem CID10905269
Molecular FormulaC21H28O5S
Molecular Weight392.52 g/mol
Exact Mass392.17
IUPAC Name(2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran
SMILESCC1=CCO[C@H](/C=C/[C@@H]2OC(C)(C)O[C@H]2CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H28O5S/c1-16-11-13-24-17(15-16)9-10-19-20(26-21(2,3)25-19)12-14-27(22,23)18-7-5-4-6-8-18/h4-11,17,19-20H,12-15H2,1-3H3/b10-9+/t17-,19+,20+/m1/s1
InChIKeyDPMUZJBFBWHMAH-IYYNWDGUSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.66
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 (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran (CID 10905269) is (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran is CC1=CCO[C@H](/C=C/[C@@H]2OC(C)(C)O[C@H]2CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran?
The InChIKey is DPMUZJBFBWHMAH-IYYNWDGUSA-N. The full InChI is InChI=1S/C21H28O5S/c1-16-11-13-24-17(15-16)9-10-19-20(26-21(2,3)25-19)12-14-27(22,23)18-7-5-4-6-8-18/h4-11,17,19-20H,12-15H2,1-3H3/b10-9+/t17-,19+,20+/m1/s1.
What are the key properties of (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran?
(2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran has a molecular weight of 392.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-[(4S,5S)-5-[2-(benzenesulfonyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 10905269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).