diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate

C19H24O6S — CID 10667479

IUPACdiethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](OC)C=C(S(=O)c2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C19H24O6S/c1-4-24-18(20)15-11-14(26(22)13-9-7-6-8-10-13)12-16(23-3)17(15)19(21)25-5-2/h6-10,12,15-17H,4-5,11H2,1-3H3/t15-,16+,17-,26?/m1/s1
InChIKeyVVZOZUYKWBYQCM-YVGGZQGQSA-N
MW380.46 g/mol
LogP2.46
Rot. Bonds7

About diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate

diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate (PubChem CID 10667479) has the molecular formula C19H24O6S and a molecular weight of 380.46 g/mol. Its IUPAC name is diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate
PubChem CID10667479
Molecular FormulaC19H24O6S
Molecular Weight380.46 g/mol
Exact Mass380.13
IUPAC Namediethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](OC)C=C(S(=O)c2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C19H24O6S/c1-4-24-18(20)15-11-14(26(22)13-9-7-6-8-10-13)12-16(23-3)17(15)19(21)25-5-2/h6-10,12,15-17H,4-5,11H2,1-3H3/t15-,16+,17-,26?/m1/s1
InChIKeyVVZOZUYKWBYQCM-YVGGZQGQSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate with MolForge

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Related Compounds

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CID 13065907
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CID 10488912
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl (1S,2S,3R)-2-(hydrazinecarbonyl)-3-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11876592
tetraethyl 9-benzyl-1,2,3,4,5,6,7,8-octahydrocarbazole-2,3,6,7-tetracarboxylate
CID 101030468
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
cis-ethyl (1S,2R)-2-phenoxycyclopropane-1-carboxylate
CID 134969081
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate (CID 10667479) is diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@@H](OC)C=C(S(=O)c2ccccc2)C[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is VVZOZUYKWBYQCM-YVGGZQGQSA-N. The full InChI is InChI=1S/C19H24O6S/c1-4-24-18(20)15-11-14(26(22)13-9-7-6-8-10-13)12-16(23-3)17(15)19(21)25-5-2/h6-10,12,15-17H,4-5,11H2,1-3H3/t15-,16+,17-,26?/m1/s1.
What are the key properties of diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate?
diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,3R)-5-(benzenesulfinyl)-3-methoxycyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 10667479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).