2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol

C23H28O6S — CID 71078514

IUPAC2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol
SMILESCOC1(O)C(O)C(O)C(CO)OC1(Cc1ccccc1)c1cccc2c1CCCS2
InChIInChI=1S/C23H28O6S/c1-28-23(27)21(26)20(25)18(14-24)29-22(23,13-15-7-3-2-4-8-15)17-10-5-11-19-16(17)9-6-12-30-19/h2-5,7-8,10-11,18,20-21,24-27H,6,9,12-14H2,1H3
InChIKeyBAPXJMGUWHURAA-UHFFFAOYSA-N
MW432.54 g/mol
LogP1.61
Rot. Bonds5

About 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol

2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol (PubChem CID 71078514) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol
PubChem CID71078514
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Name2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol
SMILESCOC1(O)C(O)C(O)C(CO)OC1(Cc1ccccc1)c1cccc2c1CCCS2
InChIInChI=1S/C23H28O6S/c1-28-23(27)21(26)20(25)18(14-24)29-22(23,13-15-7-3-2-4-8-15)17-10-5-11-19-16(17)9-6-12-30-19/h2-5,7-8,10-11,18,20-21,24-27H,6,9,12-14H2,1H3
InChIKeyBAPXJMGUWHURAA-UHFFFAOYSA-N
XLogP1.61
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol?
The IUPAC name of 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol (CID 71078514) is 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol.
What is the SMILES notation for 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol?
The canonical SMILES for 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol is COC1(O)C(O)C(O)C(CO)OC1(Cc1ccccc1)c1cccc2c1CCCS2.
What is the InChIKey of 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol?
The InChIKey is BAPXJMGUWHURAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6S/c1-28-23(27)21(26)20(25)18(14-24)29-22(23,13-15-7-3-2-4-8-15)17-10-5-11-19-16(17)9-6-12-30-19/h2-5,7-8,10-11,18,20-21,24-27H,6,9,12-14H2,1H3.
What are the key properties of 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol?
2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol has a molecular weight of 432.54 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-(3,4-dihydro-2H-thiochromen-5-yl)-6-(hydroxymethyl)-3-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 71078514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).