(2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

C29H32O7S2 — CID 102185528

IUPAC(2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCO[C@@H]1O[C@H](CS/C=C\S(=O)(=O)c2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H32O7S2/c1-33-29-28(35-20-23-13-7-3-8-14-23)27(34-19-22-11-5-2-6-12-22)26(30)25(36-29)21-37-17-18-38(31,32)24-15-9-4-10-16-24/h2-18,25-30H,19-21H2,1H3/b18-17-/t25-,26-,27+,28-,29-/m1/s1
InChIKeyQEDHYLKRMVLMJC-MPAOKQKRSA-N
MW556.70 g/mol
LogP4.57
Rot. Bonds12

About (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

(2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 102185528) has the molecular formula C29H32O7S2 and a molecular weight of 556.70 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID102185528
Molecular FormulaC29H32O7S2
Molecular Weight556.70 g/mol
Exact Mass556.16
IUPAC Name(2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCO[C@@H]1O[C@H](CS/C=C\S(=O)(=O)c2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C29H32O7S2/c1-33-29-28(35-20-23-13-7-3-8-14-23)27(34-19-22-11-5-2-6-12-22)26(30)25(36-29)21-37-17-18-38(31,32)24-15-9-4-10-16-24/h2-18,25-30H,19-21H2,1H3/b18-17-/t25-,26-,27+,28-,29-/m1/s1
InChIKeyQEDHYLKRMVLMJC-MPAOKQKRSA-N
XLogP4.57
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 164685539
(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
2-(hydroxymethyl)-6-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-3,5-diol
CID 134832557
[(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
CID 10930146
[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2-methylsulfonylethyl carbonate
CID 102424124
(2S,3S,4S,5R,6R)-2-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 102027655
(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 11734771
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (CID 102185528) is (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is CO[C@@H]1O[C@H](CS/C=C\S(=O)(=O)c2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is QEDHYLKRMVLMJC-MPAOKQKRSA-N. The full InChI is InChI=1S/C29H32O7S2/c1-33-29-28(35-20-23-13-7-3-8-14-23)27(34-19-22-11-5-2-6-12-22)26(30)25(36-29)21-37-17-18-38(31,32)24-15-9-4-10-16-24/h2-18,25-30H,19-21H2,1H3/b18-17-/t25-,26-,27+,28-,29-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
(2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 556.70 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 102185528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).