(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol

C16H34O4Si — CID 71733103

IUPAC(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO)OCOC
InChIInChI=1S/C16H34O4Si/c1-9-14(20-21(7,8)16(3,4)5)13(2)15(10-11-17)19-12-18-6/h9,13-15,17H,1,10-12H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyTZXUISIEMMWBMW-KKUMJFAQSA-N
MW318.53 g/mol
LogP3.57
Rot. Bonds10

About (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol

(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol (PubChem CID 71733103) has the molecular formula C16H34O4Si and a molecular weight of 318.53 g/mol. Its IUPAC name is (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol.

Molecular Properties

Compound Name(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol
PubChem CID71733103
Molecular FormulaC16H34O4Si
Molecular Weight318.53 g/mol
Exact Mass318.22
IUPAC Name(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol
SMILESC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO)OCOC
InChIInChI=1S/C16H34O4Si/c1-9-14(20-21(7,8)16(3,4)5)13(2)15(10-11-17)19-12-18-6/h9,13-15,17H,1,10-12H2,2-8H3/t13-,14-,15-/m0/s1
InChIKeyTZXUISIEMMWBMW-KKUMJFAQSA-N
XLogP3.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol?
The IUPAC name of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol (CID 71733103) is (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol.
What is the SMILES notation for (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol?
The canonical SMILES for (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol is C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO)OCOC.
What is the InChIKey of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol?
The InChIKey is TZXUISIEMMWBMW-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H34O4Si/c1-9-14(20-21(7,8)16(3,4)5)13(2)15(10-11-17)19-12-18-6/h9,13-15,17H,1,10-12H2,2-8H3/t13-,14-,15-/m0/s1.
What are the key properties of (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol?
(3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol has a molecular weight of 318.53 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-4-methylhept-6-en-1-ol is sourced from PubChem (CID 71733103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).