(1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol

C21H42O4Si2 — CID 101414676

IUPAC(1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol
SMILESC/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@]1(O)/C(=C/[Si](C)(C)C)CC[C@@H](O)[C@H]1O
InChIInChI=1S/C21H42O4Si2/c1-16(11-10-14-25-27(8,9)20(2,3)4)21(24)17(15-26(5,6)7)12-13-18(22)19(21)23/h11,15,18-19,22-24H,10,12-14H2,1-9H3/b16-11+,17-15+/t18-,19-,21+/m1/s1
InChIKeyAQGGSPFHBPJBPT-DOADYZEYSA-N
MW414.74 g/mol
LogP4.40
Rot. Bonds6

About (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol

(1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol (PubChem CID 101414676) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol
PubChem CID101414676
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Name(1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol
SMILESC/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@]1(O)/C(=C/[Si](C)(C)C)CC[C@@H](O)[C@H]1O
InChIInChI=1S/C21H42O4Si2/c1-16(11-10-14-25-27(8,9)20(2,3)4)21(24)17(15-26(5,6)7)12-13-18(22)19(21)23/h11,15,18-19,22-24H,10,12-14H2,1-9H3/b16-11+,17-15+/t18-,19-,21+/m1/s1
InChIKeyAQGGSPFHBPJBPT-DOADYZEYSA-N
XLogP4.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol with MolForge

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Related Compounds

tert-butyl-[(E)-4-fluoropent-3-enoxy]-dimethylsilane
CID 59072765
(NE)-N-[(2S,3Z)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(trimethylsilylmethylidene)cyclopentylidene]hydroxylamine
CID 11068243
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
CID 11379901
(2E,5E)-8-[tert-butyl(dimethyl)silyl]oxy-2-methylocta-2,5-dien-1-ol
CID 10061716
tert-butyl-dimethyl-[(E)-4-[(S)-(4-methylphenyl)sulfinyl]-4-tributylstannylbut-3-enoxy]silane
CID 25139411
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171955847
azane;butoxy-tert-butyl-dimethylsilane
CID 87971025
tert-butyl-[(E)-4-iodo-4-[(S)-(4-methylphenyl)sulfinyl]but-3-enoxy]-dimethylsilane
CID 25139104
7-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-2-en-1-ol
CID 74029317
[(E)-7-bromooct-6-enoxy]-tert-butyl-dimethylsilane
CID 135007678
2-[5-[(Z)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
CID 10645167

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol?
The IUPAC name of (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol (CID 101414676) is (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol is C/C(=C\CCO[Si](C)(C)C(C)(C)C)[C@]1(O)/C(=C/[Si](C)(C)C)CC[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol?
The InChIKey is AQGGSPFHBPJBPT-DOADYZEYSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-16(11-10-14-25-27(8,9)20(2,3)4)21(24)17(15-26(5,6)7)12-13-18(22)19(21)23/h11,15,18-19,22-24H,10,12-14H2,1-9H3/b16-11+,17-15+/t18-,19-,21+/m1/s1.
What are the key properties of (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol?
(1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol has a molecular weight of 414.74 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6E)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-2-en-2-yl]-6-(trimethylsilylmethylidene)cyclohexane-1,2,3-triol is sourced from PubChem (CID 101414676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).