(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol

C23H35FO5SSi — CID 138966336

IUPAC(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
SMILESC#CCO[C@@H]1OC(CSc2ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc2)[C@@H](O)C(O)C1O
InChIInChI=1S/C23H35FO5SSi/c1-8-13-28-21-20(27)19(26)18(25)17(29-21)14-30-15-9-11-16(12-10-15)31(24,22(2,3)4)23(5,6)7/h1,9-12,17-21,25-27H,13-14H2,2-7H3/t17?,18-,19?,20?,21-/m1/s1
InChIKeyKEBUJYTXCNGTCP-UCYAAXKESA-N
MW470.68 g/mol
LogP2.96
Rot. Bonds6

About (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol

(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol (PubChem CID 138966336) has the molecular formula C23H35FO5SSi and a molecular weight of 470.68 g/mol. Its IUPAC name is (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
PubChem CID138966336
Molecular FormulaC23H35FO5SSi
Molecular Weight470.68 g/mol
Exact Mass470.20
IUPAC Name(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol
SMILESC#CCO[C@@H]1OC(CSc2ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc2)[C@@H](O)C(O)C1O
InChIInChI=1S/C23H35FO5SSi/c1-8-13-28-21-20(27)19(26)18(25)17(29-21)14-30-15-9-11-16(12-10-15)31(24,22(2,3)4)23(5,6)7/h1,9-12,17-21,25-27H,13-14H2,2-7H3/t17?,18-,19?,20?,21-/m1/s1
InChIKeyKEBUJYTXCNGTCP-UCYAAXKESA-N
XLogP2.96
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
Phenyl 4-O-beta-D-galactopyranosyl-1-thio-beta-D-glucopyranoside
CID 10928206
4-Fluorophenyl 4-O-(alpha-D-glucopyranosyl)-1-thio-beta-D-glucopyranoside
CID 53712799
2-(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-4-methoxy-6-methyloxan-3-ol
CID 71228410
1-Ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol
CID 89390644
2-[5-Ethoxy-5-(6-fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
CID 89390646
2-[5-Ethoxy-5-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxy-4-phenylsulfanylpentan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
CID 89390647
(2R,3S,4S,5S,6R)-2-(((tert-butyldimethylsilyl)oxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 11773595
Phenyl-(2,3-di-O-acetyl-beta-D-galactopyranosyl)-1,4-(2,3,6-tri-O-acetyl-1-thio-beta-D-glucopyranoside)
CID 45100520
(1R,2S,3R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methoxymethoxy)-4-phenylsulfanylbutane-1,3-diol
CID 134879138
(2S,5R)-2-[(3S,6S)-3,5-dihydroxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169944
(2S,5R)-2-[(2S,5R)-4,5-dihydroxy-6-methyl-2-phenylsulfanyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169946

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol?
The IUPAC name of (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol (CID 138966336) is (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol?
The canonical SMILES for (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol is C#CCO[C@@H]1OC(CSc2ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc2)[C@@H](O)C(O)C1O.
What is the InChIKey of (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol?
The InChIKey is KEBUJYTXCNGTCP-UCYAAXKESA-N. The full InChI is InChI=1S/C23H35FO5SSi/c1-8-13-28-21-20(27)19(26)18(25)17(29-21)14-30-15-9-11-16(12-10-15)31(24,22(2,3)4)23(5,6)7/h1,9-12,17-21,25-27H,13-14H2,2-7H3/t17?,18-,19?,20?,21-/m1/s1.
What are the key properties of (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol?
(3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol has a molecular weight of 470.68 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-6-prop-2-ynoxyoxane-3,4,5-triol is sourced from PubChem (CID 138966336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).