(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

C43H80O9Si3 — CID 46188651

IUPAC(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCOC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@H](COC)O[Si](C)(C)C(C)(C)C)OC(=O)[C@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H80O9Si3/c1-27-23-28(2)43-32(30(24-45-12)39(44)48-35(27)33(26-47-14)50-53(15,16)40(3,4)5)22-21-29-34(43)36(51-54(17,18)41(6,7)8)31(25-46-13)38(37(29)49-43)52-55(19,20)42(9,10)11/h21-23,27,29-38H,24-26H2,1-20H3/b28-23+/t27-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,43+/m1/s1
InChIKeyREBPTYQVHJQLJX-CIHVISOHSA-N
MW825.36 g/mol
LogP9.41
Rot. Bonds13

About (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (PubChem CID 46188651) has the molecular formula C43H80O9Si3 and a molecular weight of 825.36 g/mol. Its IUPAC name is (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.

Molecular Properties

Compound Name(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
PubChem CID46188651
Molecular FormulaC43H80O9Si3
Molecular Weight825.36 g/mol
Exact Mass824.51
IUPAC Name(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCOC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@H](COC)O[Si](C)(C)C(C)(C)C)OC(=O)[C@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H80O9Si3/c1-27-23-28(2)43-32(30(24-45-12)39(44)48-35(27)33(26-47-14)50-53(15,16)40(3,4)5)22-21-29-34(43)36(51-54(17,18)41(6,7)8)31(25-46-13)38(37(29)49-43)52-55(19,20)42(9,10)11/h21-23,27,29-38H,24-26H2,1-20H3/b28-23+/t27-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,43+/m1/s1
InChIKeyREBPTYQVHJQLJX-CIHVISOHSA-N
XLogP9.41
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.36
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (CID 46188651) is (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.
What is the SMILES notation for (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The canonical SMILES for (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is COC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@@]34/C(C)=C/[C@@H](C)[C@@H]([C@H](COC)O[Si](C)(C)C(C)(C)C)OC(=O)[C@H](COC)[C@H]3C=C[C@@H]2[C@H]4[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The InChIKey is REBPTYQVHJQLJX-CIHVISOHSA-N. The full InChI is InChI=1S/C43H80O9Si3/c1-27-23-28(2)43-32(30(24-45-12)39(44)48-35(27)33(26-47-14)50-53(15,16)40(3,4)5)22-21-29-34(43)36(51-54(17,18)41(6,7)8)31(25-46-13)38(37(29)49-43)52-55(19,20)42(9,10)11/h21-23,27,29-38H,24-26H2,1-20H3/b28-23+/t27-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,43+/m1/s1.
What are the key properties of (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
(1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one has a molecular weight of 825.36 g/mol, XLogP of 9.41, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,6R,7S,8R,11R,12S,15S,16R,17E)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-15-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methoxyethyl]-5,12-bis(methoxymethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is sourced from PubChem (CID 46188651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).