(E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol

C21H42O3Si — CID 11383128

IUPAC(E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol
SMILESCC(C)C/C=C/[C@@H](O)C[C@@H]1CC[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H42O3Si/c1-16(2)10-9-11-18(22)14-19-13-12-17(3)20(24-19)15-23-25(7,8)21(4,5)6/h9,11,16-20,22H,10,12-15H2,1-8H3/b11-9+/t17-,18+,19-,20+/m0/s1
InChIKeyWOHQRTNZKNOQJW-BNQNGLAASA-N
MW370.65 g/mol
LogP5.55
Rot. Bonds8

About (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol

(E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol (PubChem CID 11383128) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol
PubChem CID11383128
Molecular FormulaC21H42O3Si
Molecular Weight370.65 g/mol
Exact Mass370.29
IUPAC Name(E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol
SMILESCC(C)C/C=C/[C@@H](O)C[C@@H]1CC[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H42O3Si/c1-16(2)10-9-11-18(22)14-19-13-12-17(3)20(24-19)15-23-25(7,8)21(4,5)6/h9,11,16-20,22H,10,12-15H2,1-8H3/b11-9+/t17-,18+,19-,20+/m0/s1
InChIKeyWOHQRTNZKNOQJW-BNQNGLAASA-N
XLogP5.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]ethanol
CID 11292059
(1E,3S,4S,7Z)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-cyclohexyl-4-methyldeca-1,7-dien-3-ol
CID 14447627
(E,4S)-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]oxan-2-yl]pent-2-en-1-ol
CID 16680394
(E,4S,5S,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-2-ene-4,6-diol
CID 44604556
(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol
CID 46197729
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 46197730
(E,3S,5S,9S)-11-[(2R,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethynyl-3,5-dimethyloxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 154709049
(E,3R,5R,9R)-11-[(2S,3R,4R,5R,6S)-6-ethynyl-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-3,5,7,9-tetramethyl-2-methylideneundec-7-en-1-ol
CID 166443981
2-Penten-1-ol, 5-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, methyl ester, (1alpha(Z),2beta)-
CID 6442548
2-Penten-1-ol, 5-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, (1alpha(E),2beta)-
CID 6442586
Cyclohexanemethanol, 2-(((1,1-dimethylethyl)dimethylsilyl)oxy)-alpha-1-propen-1-yl-
CID 6442723
(Z)-9-[tert-butyl(dimethyl)silyl]oxy-2-methyloctadec-7-en-6-ol
CID 10251138

Frequently Asked Questions

What is the IUPAC name of (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol?
The IUPAC name of (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol (CID 11383128) is (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol.
What is the SMILES notation for (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol?
The canonical SMILES for (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol is CC(C)C/C=C/[C@@H](O)C[C@@H]1CC[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol?
The InChIKey is WOHQRTNZKNOQJW-BNQNGLAASA-N. The full InChI is InChI=1S/C21H42O3Si/c1-16(2)10-9-11-18(22)14-19-13-12-17(3)20(24-19)15-23-25(7,8)21(4,5)6/h9,11,16-20,22H,10,12-15H2,1-8H3/b11-9+/t17-,18+,19-,20+/m0/s1.
What are the key properties of (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol?
(E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol has a molecular weight of 370.65 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-1-[(2S,5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-ol is sourced from PubChem (CID 11383128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).