(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol

C28H42O3S2Si — CID 101414683

IUPAC(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
SMILESCC(C)(C1SCCCS1)[C@@H](O)C[C@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3S2Si/c1-27(2,3)34(23-13-8-6-9-14-23,24-15-10-7-11-16-24)31-18-17-22(29)21-25(30)28(4,5)26-32-19-12-20-33-26/h6-11,13-16,22,25-26,29-30H,12,17-21H2,1-5H3/t22-,25+/m1/s1
InChIKeyWVJWGAHTZZXXII-RDGATRHJSA-N
MW518.86 g/mol
LogP5.29
Rot. Bonds10

About (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol

(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol (PubChem CID 101414683) has the molecular formula C28H42O3S2Si and a molecular weight of 518.86 g/mol. Its IUPAC name is (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
PubChem CID101414683
Molecular FormulaC28H42O3S2Si
Molecular Weight518.86 g/mol
Exact Mass518.23
IUPAC Name(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
SMILESCC(C)(C1SCCCS1)[C@@H](O)C[C@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42O3S2Si/c1-27(2,3)34(23-13-8-6-9-14-23,24-15-10-7-11-16-24)31-18-17-22(29)21-25(30)28(4,5)26-32-19-12-20-33-26/h6-11,13-16,22,25-26,29-30H,12,17-21H2,1-5H3/t22-,25+/m1/s1
InChIKeyWVJWGAHTZZXXII-RDGATRHJSA-N
XLogP5.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol?
The IUPAC name of (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol (CID 101414683) is (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol.
What is the SMILES notation for (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol?
The canonical SMILES for (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol is CC(C)(C1SCCCS1)[C@@H](O)C[C@H](O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol?
The InChIKey is WVJWGAHTZZXXII-RDGATRHJSA-N. The full InChI is InChI=1S/C28H42O3S2Si/c1-27(2,3)34(23-13-8-6-9-14-23,24-15-10-7-11-16-24)31-18-17-22(29)21-25(30)28(4,5)26-32-19-12-20-33-26/h6-11,13-16,22,25-26,29-30H,12,17-21H2,1-5H3/t22-,25+/m1/s1.
What are the key properties of (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol?
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol has a molecular weight of 518.86 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol is sourced from PubChem (CID 101414683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).