methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate

C14H16O6S — CID 10380794

IUPACmethyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OS(=O)O[C@H]1COCc1ccccc1
InChIInChI=1S/C14H16O6S/c1-17-14(15)8-7-12-13(20-21(16)19-12)10-18-9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/b8-7+/t12-,13-,21?/m0/s1
InChIKeyPKIZQHUPTDHQBO-LRWGZDJKSA-N
MW312.34 g/mol
LogP1.30
Rot. Bonds6

About methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate

methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate (PubChem CID 10380794) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate
PubChem CID10380794
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Namemethyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OS(=O)O[C@H]1COCc1ccccc1
InChIInChI=1S/C14H16O6S/c1-17-14(15)8-7-12-13(20-21(16)19-12)10-18-9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/b8-7+/t12-,13-,21?/m0/s1
InChIKeyPKIZQHUPTDHQBO-LRWGZDJKSA-N
XLogP1.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enoate
CID 10940093
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 100933134
methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl (2E,4Z)-4-(hydroxymethyl)-6-phenylmethoxyhexa-2,4-dienoate
CID 11097355
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
methyl 3-[2-(phenylmethoxycarbonylamino)oxetan-3-yl]prop-2-enoate
CID 175544203
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate (CID 10380794) is methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1OS(=O)O[C@H]1COCc1ccccc1.
What is the InChIKey of methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate?
The InChIKey is PKIZQHUPTDHQBO-LRWGZDJKSA-N. The full InChI is InChI=1S/C14H16O6S/c1-17-14(15)8-7-12-13(20-21(16)19-12)10-18-9-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/b8-7+/t12-,13-,21?/m0/s1.
What are the key properties of methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate?
methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate has a molecular weight of 312.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate is sourced from PubChem (CID 10380794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).