methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate

C17H20O7S — CID 56679722

IUPACmethyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate
SMILESC#CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](Sc2ccccc2C(=O)OC)[C@@H]1O
InChIInChI=1S/C17H20O7S/c1-3-8-23-15-13(19)11(9-18)24-17(14(15)20)25-12-7-5-4-6-10(12)16(21)22-2/h1,4-7,11,13-15,17-20H,8-9H2,2H3/t11-,13+,14-,15+,17+/m1/s1
InChIKeyOPVMOQUONNGPEK-DHWSYENGSA-N
MW368.41 g/mol
LogP0.02
Rot. Bonds6

About methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate

methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate (PubChem CID 56679722) has the molecular formula C17H20O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate
PubChem CID56679722
Molecular FormulaC17H20O7S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Namemethyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate
SMILESC#CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](Sc2ccccc2C(=O)OC)[C@@H]1O
InChIInChI=1S/C17H20O7S/c1-3-8-23-15-13(19)11(9-18)24-17(14(15)20)25-12-7-5-4-6-10(12)16(21)22-2/h1,4-7,11,13-15,17-20H,8-9H2,2H3/t11-,13+,14-,15+,17+/m1/s1
InChIKeyOPVMOQUONNGPEK-DHWSYENGSA-N
XLogP0.02
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate (CID 56679722) is methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate is C#CCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](Sc2ccccc2C(=O)OC)[C@@H]1O.
What is the InChIKey of methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate?
The InChIKey is OPVMOQUONNGPEK-DHWSYENGSA-N. The full InChI is InChI=1S/C17H20O7S/c1-3-8-23-15-13(19)11(9-18)24-17(14(15)20)25-12-7-5-4-6-10(12)16(21)22-2/h1,4-7,11,13-15,17-20H,8-9H2,2H3/t11-,13+,14-,15+,17+/m1/s1.
What are the key properties of methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate?
methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate has a molecular weight of 368.41 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate is sourced from PubChem (CID 56679722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).