(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol

C20H42O3S2Si — CID 139087138

IUPAC(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol
SMILESCC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C
InChIInChI=1S/C20H42O3S2Si/c1-13(2)26(14(3)4,15(5)6)23-12-18(21)16(7)19(22)17(8)20-24-10-9-11-25-20/h13-22H,9-12H2,1-8H3/t16-,17-,18+,19-/m1/s1
InChIKeyAAUVXCVCDGBRKQ-AKHDSKFASA-N
MW422.77 g/mol
LogP5.37
Rot. Bonds10

About (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol

(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol (PubChem CID 139087138) has the molecular formula C20H42O3S2Si and a molecular weight of 422.77 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol
PubChem CID139087138
Molecular FormulaC20H42O3S2Si
Molecular Weight422.77 g/mol
Exact Mass422.23
IUPAC Name(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol
SMILESCC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C
InChIInChI=1S/C20H42O3S2Si/c1-13(2)26(14(3)4,15(5)6)23-12-18(21)16(7)19(22)17(8)20-24-10-9-11-25-20/h13-22H,9-12H2,1-8H3/t16-,17-,18+,19-/m1/s1
InChIKeyAAUVXCVCDGBRKQ-AKHDSKFASA-N
XLogP5.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.77
LogP ≤ 55.37
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 (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol (CID 139087138) is (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol is CC(C)[Si](OC[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C1SCCCS1)(C(C)C)C(C)C.
What is the InChIKey of (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
The InChIKey is AAUVXCVCDGBRKQ-AKHDSKFASA-N. The full InChI is InChI=1S/C20H42O3S2Si/c1-13(2)26(14(3)4,15(5)6)23-12-18(21)16(7)19(22)17(8)20-24-10-9-11-25-20/h13-22H,9-12H2,1-8H3/t16-,17-,18+,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol?
(2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol has a molecular weight of 422.77 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(1,3-dithian-2-yl)-3-methyl-1-tri(propan-2-yl)silyloxyhexane-2,4-diol is sourced from PubChem (CID 139087138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).