(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one

C27H48O4SSi2 — CID 24766634

IUPAC(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one
SMILESCC(C)[Si](O[C@H]1C(=O)C[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H48O4SSi2/c1-19(2)34(20(3)4,21(5)6)31-26-23(28)17-25(32-22-15-13-12-14-16-22)30-24(26)18-29-33(10,11)27(7,8)9/h12-16,19-21,24-26H,17-18H2,1-11H3/t24-,25-,26+/m1/s1
InChIKeyKJNAUPFHHZRBKT-CYXNTTPDSA-N
MW524.92 g/mol
LogP8.05
Rot. Bonds10

About (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one

(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one (PubChem CID 24766634) has the molecular formula C27H48O4SSi2 and a molecular weight of 524.92 g/mol. Its IUPAC name is (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one.

Molecular Properties

Compound Name(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one
PubChem CID24766634
Molecular FormulaC27H48O4SSi2
Molecular Weight524.92 g/mol
Exact Mass524.28
IUPAC Name(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one
SMILESCC(C)[Si](O[C@H]1C(=O)C[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C27H48O4SSi2/c1-19(2)34(20(3)4,21(5)6)31-26-23(28)17-25(32-22-15-13-12-14-16-22)30-24(26)18-29-33(10,11)27(7,8)9/h12-16,19-21,24-26H,17-18H2,1-11H3/t24-,25-,26+/m1/s1
InChIKeyKJNAUPFHHZRBKT-CYXNTTPDSA-N
XLogP8.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.92
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]Xyl(b)-SPh
CID 11410668
methyl (5aR,6S,8S,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 15885710
[(3S,4R,5S,6S)-2-(benzenesulfinyl)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 102281305
phenyl 2-O-acetyl-3,4-bis-O-(triethylsilyl)-1-thio-beta-l-arabinopyranoside
CID 129755566
[(2S,3R,4S,5S,6S)-2-(benzenesulfinyl)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 132575049
TBDMS(-2)[TBDMS(-3)][TBDMS(-6)]Glc4Ac-SPh
CID 134878426
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex(a)-Bes
CID 134878493
TBDMS(-3)[Et(-4)][TBDMS(-6)]2-deoxy-D-araHex(b)-Bes
CID 134882863
TBDMS(-3)[TBDMS(-4)][TBDMS(-6)]2-deoxy-D-araHex-Bes
CID 134882885
methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134882978
[(2R,3R,4R,6R)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-deuteriooxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134937451
[(2R,3R,4R,6S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-deuteriooxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134937815

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one?
The IUPAC name of (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one (CID 24766634) is (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one.
What is the SMILES notation for (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one?
The canonical SMILES for (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one is CC(C)[Si](O[C@H]1C(=O)C[C@@H](Sc2ccccc2)O[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one?
The InChIKey is KJNAUPFHHZRBKT-CYXNTTPDSA-N. The full InChI is InChI=1S/C27H48O4SSi2/c1-19(2)34(20(3)4,21(5)6)31-26-23(28)17-25(32-22-15-13-12-14-16-22)30-24(26)18-29-33(10,11)27(7,8)9/h12-16,19-21,24-26H,17-18H2,1-11H3/t24-,25-,26+/m1/s1.
What are the key properties of (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one?
(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one has a molecular weight of 524.92 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one is sourced from PubChem (CID 24766634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).