(2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane

C25H34O9S — CID 10006557

IUPAC(2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CCS(=O)(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C25H34O9S/c1-28-17-32-23-22(31-16-19-10-6-4-7-11-19)21(34-25(30-3)24(23)33-18-29-2)14-15-35(26,27)20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyZUBOQIBMQQXZJQ-RXFVIIJJSA-N
MW510.61 g/mol
LogP2.79
Rot. Bonds14

About (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane

(2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane (PubChem CID 10006557) has the molecular formula C25H34O9S and a molecular weight of 510.61 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
PubChem CID10006557
Molecular FormulaC25H34O9S
Molecular Weight510.61 g/mol
Exact Mass510.19
IUPAC Name(2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CCS(=O)(=O)c2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C25H34O9S/c1-28-17-32-23-22(31-16-19-10-6-4-7-11-19)21(34-25(30-3)24(23)33-18-29-2)14-15-35(26,27)20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyZUBOQIBMQQXZJQ-RXFVIIJJSA-N
XLogP2.79
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
[(2R,3R)-5-(1,3-dioxolan-2-yl)-1,2-bis(phenylmethoxy)pentan-3-yl] methanesulfonate
CID 101221974
2-(Benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 14017982
(6S,8aR)-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 126757694
(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 135035711
(2R,3R,4S,5R)-3,4,5-tris(benzyloxy)-2-((benzyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 156044833
(2R,3S,4S,5R)-3,4,5-tris(benzyloxy)-2-((benzyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 156044948
(2R,3S,4R)-3,4-bis(benzyloxy)-2-((benzyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 156044967

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
The IUPAC name of (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane (CID 10006557) is (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane is COCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](CCS(=O)(=O)c2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
The InChIKey is ZUBOQIBMQQXZJQ-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H34O9S/c1-28-17-32-23-22(31-16-19-10-6-4-7-11-19)21(34-25(30-3)24(23)33-18-29-2)14-15-35(26,27)20-12-8-5-9-13-20/h4-13,21-25H,14-18H2,1-3H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane?
(2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane has a molecular weight of 510.61 g/mol, XLogP of 2.79, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane is sourced from PubChem (CID 10006557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).