(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol

C33H54O3Si2 — CID 101106261

IUPAC(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
SMILESC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H54O3Si2/c1-13-25(2)30(34)27(4)31(36-37(11,12)32(5,6)7)26(3)24-35-38(33(8,9)10,28-20-16-14-17-21-28)29-22-18-15-19-23-29/h13-23,25-27,30-31,34H,1,24H2,2-12H3/t25-,26-,27+,30-,31-/m1/s1
InChIKeyKYHAWMBXUBNIOT-DZYXVEQESA-N
MW554.96 g/mol
LogP7.41
Rot. Bonds12

About (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol

(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol (PubChem CID 101106261) has the molecular formula C33H54O3Si2 and a molecular weight of 554.96 g/mol. Its IUPAC name is (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol.

Molecular Properties

Compound Name(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
PubChem CID101106261
Molecular FormulaC33H54O3Si2
Molecular Weight554.96 g/mol
Exact Mass554.36
IUPAC Name(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol
SMILESC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H54O3Si2/c1-13-25(2)30(34)27(4)31(36-37(11,12)32(5,6)7)26(3)24-35-38(33(8,9)10,28-20-16-14-17-21-28)29-22-18-15-19-23-29/h13-23,25-27,30-31,34H,1,24H2,2-12H3/t25-,26-,27+,30-,31-/m1/s1
InChIKeyKYHAWMBXUBNIOT-DZYXVEQESA-N
XLogP7.41
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 57.41
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 (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol with MolForge

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Related Compounds

(2R,3R,4R,5S,6R)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6-trimethyloct-7-ene-3,5-diol
CID 10622991
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208
(3S,4S,5R,6S,8S,9Z,11S,12S,13S)-6-[tert-butyl(dimethyl)silyl]oxy-8,14-bis[[tert-butyl(diphenyl)silyl]oxy]-12-(methoxymethoxy)-3,5,11,13-tetramethyltetradeca-1,9-dien-4-ol
CID 11170583
(E,4R,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2,5,7-trimethyloct-2-en-1-ol
CID 57387274
(2S,3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-ethenyl-4-methylpentane-1,3-diol
CID 101039116
(5R,6S,7R,8S,9S,10R)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-2,6,8,10-tetramethyl-7-triethylsilyloxyundecan-3-one
CID 23246877
tert-butyl-[(2S,3R,4R)-3-(methoxymethoxy)-2,4-dimethylhex-5-enoxy]-diphenylsilane
CID 132549370
(3S,4S,5R,6R)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyloct-7-ene-3,5-diol
CID 10788581
(2R,3S,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyloct-7-ene-3,5-diol
CID 11133705
6-[(2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5-dimethylhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 16750622
tert-butyl-[(2R,3S)-2-ethenoxy-3-methylpent-4-enoxy]-diphenylsilane
CID 11749339
(E,2S,3S,4R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyldodec-5-ene-3,7-diol
CID 102465380

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol?
The IUPAC name of (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol (CID 101106261) is (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol.
What is the SMILES notation for (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol?
The canonical SMILES for (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol is C=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol?
The InChIKey is KYHAWMBXUBNIOT-DZYXVEQESA-N. The full InChI is InChI=1S/C33H54O3Si2/c1-13-25(2)30(34)27(4)31(36-37(11,12)32(5,6)7)26(3)24-35-38(33(8,9)10,28-20-16-14-17-21-28)29-22-18-15-19-23-29/h13-23,25-27,30-31,34H,1,24H2,2-12H3/t25-,26-,27+,30-,31-/m1/s1.
What are the key properties of (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol?
(3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol has a molecular weight of 554.96 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-3,5,7-trimethyloct-1-en-4-ol is sourced from PubChem (CID 101106261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).