benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate

C30H34O6S — CID 144905528

IUPACbenzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate
SMILESC=C(OCC1SCC[C@H]1OC(=O)c1ccccc1)c1ccccc1.CC.O=C(O)OCc1ccccc1
InChIInChI=1S/C20H20O3S.C8H8O3.C2H6/c1-15(16-8-4-2-5-9-16)22-14-19-18(12-13-24-19)23-20(21)17-10-6-3-7-11-17;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h2-11,18-19H,1,12-14H2;1-5H,6H2,(H,9,10);1-2H3/t18-,19?;;/m1../s1
InChIKeyGYKOETMMULODER-HQDRINPVSA-N
MW522.66 g/mol
LogP7.31
Rot. Bonds8

About benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate

benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate (PubChem CID 144905528) has the molecular formula C30H34O6S and a molecular weight of 522.66 g/mol. Its IUPAC name is benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate.

Molecular Properties

Compound Namebenzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate
PubChem CID144905528
Molecular FormulaC30H34O6S
Molecular Weight522.66 g/mol
Exact Mass522.21
IUPAC Namebenzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate
SMILESC=C(OCC1SCC[C@H]1OC(=O)c1ccccc1)c1ccccc1.CC.O=C(O)OCc1ccccc1
InChIInChI=1S/C20H20O3S.C8H8O3.C2H6/c1-15(16-8-4-2-5-9-16)22-14-19-18(12-13-24-19)23-20(21)17-10-6-3-7-11-17;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h2-11,18-19H,1,12-14H2;1-5H,6H2,(H,9,10);1-2H3/t18-,19?;;/m1../s1
InChIKeyGYKOETMMULODER-HQDRINPVSA-N
XLogP7.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(4-phenylbenzoyl)oxythiolan-2-yl]methyl 4-phenylbenzoate
CID 144905437
1-phenylethenoxymethylbenzene;tetrabromomethane
CID 174884252
benzyl benzoate
CID 2345
(3-benzoyloxy-5-hydroxy-4-phenylmethoxycarbonyloxythiolan-2-yl)methyl benzoate
CID 144905734
CID 174906307
CID 174906307
[(2R,3S,4S)-5-acetyloxy-3-benzoyloxy-4-phenylmethoxycarbonyloxythiolan-2-yl]methyl benzoate
CID 118337901
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2R,3R)-3-benzoyloxy-5-[(3E)-3-methylpenta-1,3-dien-2-yl]oxythiolan-2-yl]methyl benzoate
CID 144905462
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
benzyl acetate;benzyl benzoate
CID 158805672
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727
[(3S,4R,5R)-2,4-dibenzoyloxy-3-phenylmethoxy-1,2-thiazolidin-5-yl]methyl benzoate
CID 134233256

Frequently Asked Questions

What is the IUPAC name of benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate?
The IUPAC name of benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate (CID 144905528) is benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate.
What is the SMILES notation for benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate?
The canonical SMILES for benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate is C=C(OCC1SCC[C@H]1OC(=O)c1ccccc1)c1ccccc1.CC.O=C(O)OCc1ccccc1.
What is the InChIKey of benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate?
The InChIKey is GYKOETMMULODER-HQDRINPVSA-N. The full InChI is InChI=1S/C20H20O3S.C8H8O3.C2H6/c1-15(16-8-4-2-5-9-16)22-14-19-18(12-13-24-19)23-20(21)17-10-6-3-7-11-17;9-8(10)11-6-7-4-2-1-3-5-7;1-2/h2-11,18-19H,1,12-14H2;1-5H,6H2,(H,9,10);1-2H3/t18-,19?;;/m1../s1.
What are the key properties of benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate?
benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate has a molecular weight of 522.66 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hydrogen carbonate;ethane;[(3R)-2-(1-phenylethenoxymethyl)thiolan-3-yl] benzoate is sourced from PubChem (CID 144905528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).