(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one

C41H78O9Si3 — CID 46188470

IUPAC(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@@]12C=CC(=O)[C@H]3[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[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/C41H78O9Si3/c1-27(34(46-26-45-14)31(25-44-13)48-51(15,16)38(3,4)5)23-28(2)41-22-21-30(42)32-33(41)35(49-52(17,18)39(6,7)8)29(24-43-12)36(37(32)47-41)50-53(19,20)40(9,10)11/h21-23,27,29,31-37H,24-26H2,1-20H3/b28-23+/t27-,29-,31+,32-,33+,34+,35-,36-,37-,41-/m1/s1
InChIKeySSDNILBSJHSONH-BBYJEMSQSA-N
MW799.32 g/mol
LogP9.16
Rot. Bonds17

About (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one

(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one (PubChem CID 46188470) has the molecular formula C41H78O9Si3 and a molecular weight of 799.32 g/mol. Its IUPAC name is (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one.

Molecular Properties

Compound Name(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one
PubChem CID46188470
Molecular FormulaC41H78O9Si3
Molecular Weight799.32 g/mol
Exact Mass798.50
IUPAC Name(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)[C@@]12C=CC(=O)[C@H]3[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[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/C41H78O9Si3/c1-27(34(46-26-45-14)31(25-44-13)48-51(15,16)38(3,4)5)23-28(2)41-22-21-30(42)32-33(41)35(49-52(17,18)39(6,7)8)29(24-43-12)36(37(32)47-41)50-53(19,20)40(9,10)11/h21-23,27,29,31-37H,24-26H2,1-20H3/b28-23+/t27-,29-,31+,32-,33+,34+,35-,36-,37-,41-/m1/s1
InChIKeySSDNILBSJHSONH-BBYJEMSQSA-N
XLogP9.16
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.32
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one?
The IUPAC name of (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one (CID 46188470) is (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one.
What is the SMILES notation for (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one?
The canonical SMILES for (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one is COCO[C@@H]([C@H](C)/C=C(\C)[C@@]12C=CC(=O)[C@H]3[C@@H](O1)[C@H](O[Si](C)(C)C(C)(C)C)[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 (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one?
The InChIKey is SSDNILBSJHSONH-BBYJEMSQSA-N. The full InChI is InChI=1S/C41H78O9Si3/c1-27(34(46-26-45-14)31(25-44-13)48-51(15,16)38(3,4)5)23-28(2)41-22-21-30(42)32-33(41)35(49-52(17,18)39(6,7)8)29(24-43-12)36(37(32)47-41)50-53(19,20)40(9,10)11/h21-23,27,29,31-37H,24-26H2,1-20H3/b28-23+/t27-,29-,31+,32-,33+,34+,35-,36-,37-,41-/m1/s1.
What are the key properties of (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one?
(1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one has a molecular weight of 799.32 g/mol, XLogP of 9.16, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S,9R,10R,11R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(E,4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-5-(methoxymethoxy)-4-methylhept-2-en-2-yl]-10-(methoxymethyl)-2-oxatricyclo[5.4.0.03,8]undec-4-en-6-one is sourced from PubChem (CID 46188470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).