(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol

C25H40O6SSi — CID 166177081

IUPAC(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol
SMILESCC(C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2C=Cc3ccccc3[C@H]2O)[C@H]1O
InChIInChI=1S/C25H40O6SSi/c1-15(2)32-24-22(28)23(21(27)19(31-24)14-29-33(6,7)25(3,4)5)30-18-13-12-16-10-8-9-11-17(16)20(18)26/h8-13,15,18-24,26-28H,14H2,1-7H3/t18-,19-,20-,21+,22-,23+,24+/m1/s1
InChIKeyBWXSCFMRMSPQCV-CRJLIHAFSA-N
MW496.74 g/mol
LogP4.11
Rot. Bonds7

About (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol

(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol (PubChem CID 166177081) has the molecular formula C25H40O6SSi and a molecular weight of 496.74 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol
PubChem CID166177081
Molecular FormulaC25H40O6SSi
Molecular Weight496.74 g/mol
Exact Mass496.23
IUPAC Name(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol
SMILESCC(C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2C=Cc3ccccc3[C@H]2O)[C@H]1O
InChIInChI=1S/C25H40O6SSi/c1-15(2)32-24-22(28)23(21(27)19(31-24)14-29-33(6,7)25(3,4)5)30-18-13-12-16-10-8-9-11-17(16)20(18)26/h8-13,15,18-24,26-28H,14H2,1-7H3/t18-,19-,20-,21+,22-,23+,24+/m1/s1
InChIKeyBWXSCFMRMSPQCV-CRJLIHAFSA-N
XLogP4.11
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol (CID 166177081) is (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol is CC(C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2C=Cc3ccccc3[C@H]2O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol?
The InChIKey is BWXSCFMRMSPQCV-CRJLIHAFSA-N. The full InChI is InChI=1S/C25H40O6SSi/c1-15(2)32-24-22(28)23(21(27)19(31-24)14-29-33(6,7)25(3,4)5)30-18-13-12-16-10-8-9-11-17(16)20(18)26/h8-13,15,18-24,26-28H,14H2,1-7H3/t18-,19-,20-,21+,22-,23+,24+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol?
(2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol has a molecular weight of 496.74 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R,2R)-1-hydroxy-1,2-dihydronaphthalen-2-yl]oxy]-6-propan-2-ylsulfanyloxane-3,5-diol is sourced from PubChem (CID 166177081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).