[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane

C22H38O3SSi — CID 11338853

IUPAC[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC[C@@H]1CC(Sc2ccccc2)OC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H38O3SSi/c1-16(2)27(17(3)4,18(5)6)23-15-19-14-21(25-22(7,8)24-19)26-20-12-10-9-11-13-20/h9-13,16-19,21H,14-15H2,1-8H3/t19-,21?/m0/s1
InChIKeyUMQRQLIIJNKRAA-ZQRQZVKFSA-N
MW410.70 g/mol
LogP6.84
Rot. Bonds8

About [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane

[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane (PubChem CID 11338853) has the molecular formula C22H38O3SSi and a molecular weight of 410.70 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
PubChem CID11338853
Molecular FormulaC22H38O3SSi
Molecular Weight410.70 g/mol
Exact Mass410.23
IUPAC Name[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](OC[C@@H]1CC(Sc2ccccc2)OC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C22H38O3SSi/c1-16(2)27(17(3)4,18(5)6)23-15-19-14-21(25-22(7,8)24-19)26-20-12-10-9-11-13-20/h9-13,16-19,21H,14-15H2,1-8H3/t19-,21?/m0/s1
InChIKeyUMQRQLIIJNKRAA-ZQRQZVKFSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

alpha-D-Ribofuranoside 2,3-O-isopropylidene-1-phenylthio-5-(t-butyldimethylsilyl)-
CID 91713347
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
TBDMS(-3)[TBDMS(-5)]2-deoxy-D-eryPenf-SPh
CID 11408425
TBDMS(-2)[TBDMS(-3)][TBDMS(-4)]Xyl(b)-SPh
CID 11410668
[(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-4-O-triethylsilyl-1-thio-beta-l-arabinopyranoside
CID 129744709
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
[(2R,3S)-5-phenylsulfanyl-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl]oxy-tri(propan-2-yl)silane
CID 134878359
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

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane?
The IUPAC name of [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane (CID 11338853) is [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane?
The canonical SMILES for [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane is CC(C)[Si](OC[C@@H]1CC(Sc2ccccc2)OC(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane?
The InChIKey is UMQRQLIIJNKRAA-ZQRQZVKFSA-N. The full InChI is InChI=1S/C22H38O3SSi/c1-16(2)27(17(3)4,18(5)6)23-15-19-14-21(25-22(7,8)24-19)26-20-12-10-9-11-13-20/h9-13,16-19,21H,14-15H2,1-8H3/t19-,21?/m0/s1.
What are the key properties of [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane?
[(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane has a molecular weight of 410.70 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-6-phenylsulfanyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane is sourced from PubChem (CID 11338853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).