(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol

C18H38O3Si — CID 91130793

IUPAC(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol
SMILESCC=C[C@](C)(C[C@@H](C)[C@H](O)C(C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O3Si/c1-10-11-18(7,21-22(8,9)17(4,5)6)12-14(2)16(20)15(3)13-19/h10-11,14-16,19-20H,12-13H2,1-9H3/t14-,15?,16+,18-/m1/s1
InChIKeyUQMZUHTVJDCQCS-OJISTFMOSA-N
MW330.59 g/mol
LogP4.36
Rot. Bonds8

About (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol

(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol (PubChem CID 91130793) has the molecular formula C18H38O3Si and a molecular weight of 330.59 g/mol. Its IUPAC name is (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol.

Molecular Properties

Compound Name(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol
PubChem CID91130793
Molecular FormulaC18H38O3Si
Molecular Weight330.59 g/mol
Exact Mass330.26
IUPAC Name(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol
SMILESCC=C[C@](C)(C[C@@H](C)[C@H](O)C(C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H38O3Si/c1-10-11-18(7,21-22(8,9)17(4,5)6)12-14(2)16(20)15(3)13-19/h10-11,14-16,19-20H,12-13H2,1-9H3/t14-,15?,16+,18-/m1/s1
InChIKeyUQMZUHTVJDCQCS-OJISTFMOSA-N
XLogP4.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,6S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylnonane-1,3-diol
CID 54768092
(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
CID 91516629
[(2R,3R,4S,5R,6R,7S,8S)-5-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetrahydroxy-2,4,6,8-tetramethylnonyl] acetate
CID 101022370
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
CID 90954656
(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
CID 139994433
methyl (Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-7-en-2-ynoate
CID 14903688
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(2S,4S)-2-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanal
CID 46237117
(1R,2R)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methylpropane-1,3-diol
CID 11000963
(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
CID 88965290
(2R,4S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethyloctane-1,5-diol
CID 10710726

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol?
The IUPAC name of (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol (CID 91130793) is (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol.
What is the SMILES notation for (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol?
The canonical SMILES for (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol is CC=C[C@](C)(C[C@@H](C)[C@H](O)C(C)CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol?
The InChIKey is UQMZUHTVJDCQCS-OJISTFMOSA-N. The full InChI is InChI=1S/C18H38O3Si/c1-10-11-18(7,21-22(8,9)17(4,5)6)12-14(2)16(20)15(3)13-19/h10-11,14-16,19-20H,12-13H2,1-9H3/t14-,15?,16+,18-/m1/s1.
What are the key properties of (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol?
(3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol has a molecular weight of 330.59 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylnon-7-ene-1,3-diol is sourced from PubChem (CID 91130793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).