(2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol

C20H38O3S2Si — CID 11037166

IUPAC(2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol
SMILESCO[C@@H](C#C[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C1SCCCS1
InChIInChI=1S/C20H38O3S2Si/c1-14(17(21)15(2)19-24-11-9-12-25-19)18(22)16(23-6)10-13-26(7,8)20(3,4)5/h14-19,21-22H,9,11-12H2,1-8H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyASUKGGZDMFOVSQ-SFFUCWETSA-N
MW418.74 g/mol
LogP4.24
Rot. Bonds6

About (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol

(2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol (PubChem CID 11037166) has the molecular formula C20H38O3S2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol
PubChem CID11037166
Molecular FormulaC20H38O3S2Si
Molecular Weight418.74 g/mol
Exact Mass418.20
IUPAC Name(2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol
SMILESCO[C@@H](C#C[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C1SCCCS1
InChIInChI=1S/C20H38O3S2Si/c1-14(17(21)15(2)19-24-11-9-12-25-19)18(22)16(23-6)10-13-26(7,8)20(3,4)5/h14-19,21-22H,9,11-12H2,1-8H3/t14-,15-,16+,17-,18+/m1/s1
InChIKeyASUKGGZDMFOVSQ-SFFUCWETSA-N
XLogP4.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.74
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol?
The IUPAC name of (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol (CID 11037166) is (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol?
The canonical SMILES for (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol is CO[C@@H](C#C[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C1SCCCS1.
What is the InChIKey of (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol?
The InChIKey is ASUKGGZDMFOVSQ-SFFUCWETSA-N. The full InChI is InChI=1S/C20H38O3S2Si/c1-14(17(21)15(2)19-24-11-9-12-25-19)18(22)16(23-6)10-13-26(7,8)20(3,4)5/h14-19,21-22H,9,11-12H2,1-8H3/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol?
(2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol has a molecular weight of 418.74 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-8-[tert-butyl(dimethyl)silyl]-2-(1,3-dithian-2-yl)-6-methoxy-4-methyloct-7-yne-3,5-diol is sourced from PubChem (CID 11037166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).