2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

C30H50O15Si — CID 157316132

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESCC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.CC(C)(C)[Si](C)(C)OCC1OC=CC(O)C1O.OCC1OC=CC(O)C1O
InChIInChI=1S/C12H16O7.C12H24O4Si.C6H10O4/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;1-12(2,3)17(4,5)16-8-10-11(14)9(13)6-7-15-10;7-3-5-6(9)4(8)1-2-10-5/h4-5,10-12H,6H2,1-3H3;6-7,9-11,13-14H,8H2,1-5H3;1-2,4-9H,3H2
InChIKeyBDPPCMYMQOPZIT-UHFFFAOYSA-N
MW678.80 g/mol
LogP0.58
Rot. Bonds8

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol (PubChem CID 157316132) has the molecular formula C30H50O15Si and a molecular weight of 678.80 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol.

Molecular Properties

Compound Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
PubChem CID157316132
Molecular FormulaC30H50O15Si
Molecular Weight678.80 g/mol
Exact Mass678.29
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
SMILESCC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.CC(C)(C)[Si](C)(C)OCC1OC=CC(O)C1O.OCC1OC=CC(O)C1O
InChIInChI=1S/C12H16O7.C12H24O4Si.C6H10O4/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;1-12(2,3)17(4,5)16-8-10-11(14)9(13)6-7-15-10;7-3-5-6(9)4(8)1-2-10-5/h4-5,10-12H,6H2,1-3H3;6-7,9-11,13-14H,8H2,1-5H3;1-2,4-9H,3H2
InChIKeyBDPPCMYMQOPZIT-UHFFFAOYSA-N
XLogP0.58
TPSA216.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol (CID 157316132) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol.
What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol is CC(=O)OCC1OC=CC(OC(C)=O)C1OC(C)=O.CC(C)(C)[Si](C)(C)OCC1OC=CC(O)C1O.OCC1OC=CC(O)C1O.
What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
The InChIKey is BDPPCMYMQOPZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7.C12H24O4Si.C6H10O4/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14;1-12(2,3)17(4,5)16-8-10-11(14)9(13)6-7-15-10;7-3-5-6(9)4(8)1-2-10-5/h4-5,10-12H,6H2,1-3H3;6-7,9-11,13-14H,8H2,1-5H3;1-2,4-9H,3H2.
What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol?
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol has a molecular weight of 678.80 g/mol, XLogP of 0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-3,4-diol;(3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate;2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol is sourced from PubChem (CID 157316132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).