[3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate

C50H46O15S — CID 72978058

IUPAC[3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate
SMILESCCSC1OC(COCc2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C2OC(=O)OC12
InChIInChI=1S/C50H46O15S/c1-2-66-49-43-41(64-50(55)65-43)39(36(59-49)29-56-28-31-18-8-3-9-19-31)63-48-42(62-47(54)35-26-16-7-17-27-35)40(61-46(53)34-24-14-6-15-25-34)38(60-45(52)33-22-12-5-13-23-33)37(58-48)30-57-44(51)32-20-10-4-11-21-32/h3-27,36-43,48-49H,2,28-30H2,1H3
InChIKeyKQIIFLIOWGIBGR-UHFFFAOYSA-N
MW918.97 g/mol
LogP7.23
Rot. Bonds17

About [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate

[3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate (PubChem CID 72978058) has the molecular formula C50H46O15S and a molecular weight of 918.97 g/mol. Its IUPAC name is [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate
PubChem CID72978058
Molecular FormulaC50H46O15S
Molecular Weight918.97 g/mol
Exact Mass918.26
IUPAC Name[3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate
SMILESCCSC1OC(COCc2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C2OC(=O)OC12
InChIInChI=1S/C50H46O15S/c1-2-66-49-43-41(64-50(55)65-43)39(36(59-49)29-56-28-31-18-8-3-9-19-31)63-48-42(62-47(54)35-26-16-7-17-27-35)40(61-46(53)34-24-14-6-15-25-34)38(60-45(52)33-22-12-5-13-23-33)37(58-48)30-57-44(51)32-20-10-4-11-21-32/h3-27,36-43,48-49H,2,28-30H2,1H3
InChIKeyKQIIFLIOWGIBGR-UHFFFAOYSA-N
XLogP7.23
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.97
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate (CID 72978058) is [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate is CCSC1OC(COCc2ccccc2)C(OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C2OC(=O)OC12.
What is the InChIKey of [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate?
The InChIKey is KQIIFLIOWGIBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O15S/c1-2-66-49-43-41(64-50(55)65-43)39(36(59-49)29-56-28-31-18-8-3-9-19-31)63-48-42(62-47(54)35-26-16-7-17-27-35)40(61-46(53)34-24-14-6-15-25-34)38(60-45(52)33-22-12-5-13-23-33)37(58-48)30-57-44(51)32-20-10-4-11-21-32/h3-27,36-43,48-49H,2,28-30H2,1H3.
What are the key properties of [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate?
[3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate has a molecular weight of 918.97 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tribenzoyloxy-6-[[4-ethylsulfanyl-2-oxo-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 72978058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).