(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione

C22H30O6S — CID 135034396

IUPAC(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
SMILESCC(=O)/C=C/C[C@@H](C)CC(=O)C(C[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O6S/c1-16(9-8-10-17(2)23)13-20(24)21(14-18-15-27-22(3,4)28-18)29(25,26)19-11-6-5-7-12-19/h5-8,10-12,16,18,21H,9,13-15H2,1-4H3/b10-8+/t16-,18+,21?/m1/s1
InChIKeyDOEKBWDFRUPNOL-ZRZRFULOSA-N
MW422.54 g/mol
LogP3.50
Rot. Bonds10

About (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione

(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione (PubChem CID 135034396) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione.

Molecular Properties

Compound Name(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
PubChem CID135034396
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
SMILESCC(=O)/C=C/C[C@@H](C)CC(=O)C(C[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O6S/c1-16(9-8-10-17(2)23)13-20(24)21(14-18-15-27-22(3,4)28-18)29(25,26)19-11-6-5-7-12-19/h5-8,10-12,16,18,21H,9,13-15H2,1-4H3/b10-8+/t16-,18+,21?/m1/s1
InChIKeyDOEKBWDFRUPNOL-ZRZRFULOSA-N
XLogP3.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

9-[2-(Benzenesulfinyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 394593
2-(Benzenesulfinyl)-6-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10805652
[4-(Benzenesulfonyl)-5-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hexan-3-yl] acetate
CID 13265393
(E,6R)-9-(benzenesulfonyl)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione
CID 71578776
(2S,3S,5R)-2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 71578777
7-[2-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 86052393
(5R)-2-(benzenesulfonyl)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloct-7-en-3-one
CID 102189637
4,4-Dimethyl-1-(2-methyl-1,3-dioxolan-2-YL)-2-(phenylsulfonyl)-6-hepten-3-one
CID 117069625
2-(benzenesulfonyl)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 132514267
(6S,6aR)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134877797
(6S,6aS)-1-(benzenesulfonyl)-6-(ethoxymethoxy)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134935315
2-(benzenesulfonyl)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methyl-3-(2-oxopropyl)cyclohexan-1-one
CID 135034395

Frequently Asked Questions

What is the IUPAC name of (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione?
The IUPAC name of (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione (CID 135034396) is (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione.
What is the SMILES notation for (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione?
The canonical SMILES for (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione is CC(=O)/C=C/C[C@@H](C)CC(=O)C(C[C@H]1COC(C)(C)O1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione?
The InChIKey is DOEKBWDFRUPNOL-ZRZRFULOSA-N. The full InChI is InChI=1S/C22H30O6S/c1-16(9-8-10-17(2)23)13-20(24)21(14-18-15-27-22(3,4)28-18)29(25,26)19-11-6-5-7-12-19/h5-8,10-12,16,18,21H,9,13-15H2,1-4H3/b10-8+/t16-,18+,21?/m1/s1.
What are the key properties of (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione?
(E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione has a molecular weight of 422.54 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-9-(benzenesulfonyl)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyldec-3-ene-2,8-dione is sourced from PubChem (CID 135034396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).