(1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol

C35H66O8Si2 — CID 46188286

IUPAC(1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@@]12C=CC[C@H]3[C@@H](O1)[C@H](O)[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]32)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O8Si2/c1-23(30(40-22-39-11)27(21-38-10)42-44(12,13)33(3,4)5)19-24(2)35-18-16-17-25-28(35)31(43-45(14,15)34(6,7)8)26(20-37-9)29(36)32(25)41-35/h16,18-19,23,25-32,36H,17,20-22H2,1-15H3/b24-19+/t23-,25-,26+,27+,28+,29-,30+,31-,32-,35-/m1/s1
InChIKeyQATMYROAKPEUJX-SZZNOKRZSA-N
MW671.08 g/mol
LogP6.95
Rot. Bonds15

About (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol

(1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol (PubChem CID 46188286) has the molecular formula C35H66O8Si2 and a molecular weight of 671.08 g/mol. Its IUPAC name is (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol.

Molecular Properties

Compound Name(1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol
PubChem CID46188286
Molecular FormulaC35H66O8Si2
Molecular Weight671.08 g/mol
Exact Mass670.43
IUPAC Name(1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@@]12C=CC[C@H]3[C@@H](O1)[C@H](O)[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]32)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H66O8Si2/c1-23(30(40-22-39-11)27(21-38-10)42-44(12,13)33(3,4)5)19-24(2)35-18-16-17-25-28(35)31(43-45(14,15)34(6,7)8)26(20-37-9)29(36)32(25)41-35/h16,18-19,23,25-32,36H,17,20-22H2,1-15H3/b24-19+/t23-,25-,26+,27+,28+,29-,30+,31-,32-,35-/m1/s1
InChIKeyQATMYROAKPEUJX-SZZNOKRZSA-N
XLogP6.95
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.08
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol?
The IUPAC name of (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol (CID 46188286) is (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol.
What is the SMILES notation for (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol?
The canonical SMILES for (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol is COCO[C@@H]([C@H](C)/C=C(\C)[C@@]12C=CC[C@H]3[C@@H](O1)[C@H](O)[C@H](COC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]32)[C@H](COC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol?
The InChIKey is QATMYROAKPEUJX-SZZNOKRZSA-N. The full InChI is InChI=1S/C35H66O8Si2/c1-23(30(40-22-39-11)27(21-38-10)42-44(12,13)33(3,4)5)19-24(2)35-18-16-17-25-28(35)31(43-45(14,15)34(6,7)8)26(20-37-9)29(36)32(25)41-35/h16,18-19,23,25-32,36H,17,20-22H2,1-15H3/b24-19+/t23-,25-,26+,27+,28+,29-,30+,31-,32-,35-/m1/s1.
What are the key properties of (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol?
(1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol has a molecular weight of 671.08 g/mol, XLogP of 6.95, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-5-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-10-en-4-ol is sourced from PubChem (CID 46188286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).