(1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one

C36H64O8Si2 — CID 11802686

IUPAC(1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one
SMILESCOCO[C@H]1[C@H](OCOC)[C@@]2(CO[Si](C)(C)C(C)(C)C)OC[C@]3(C=CC4=C(C)C(=O)CC[C@]4(C)[C@@H]13)[C@H]2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H64O8Si2/c1-25-26-15-19-35-21-42-36(22-44-46(13,14)33(5,6)7,28(35)17-20-43-45(11,12)32(2,3)4)31(41-24-39-10)29(40-23-38-9)30(35)34(26,8)18-16-27(25)37/h15,19,28-31H,16-18,20-24H2,1-14H3/t28-,29-,30-,31+,34+,35-,36+/m1/s1
InChIKeyGPZKFGYGMLPAEG-XOFDENSASA-N
MW681.07 g/mol
LogP7.66
Rot. Bonds13

About (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one

(1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one (PubChem CID 11802686) has the molecular formula C36H64O8Si2 and a molecular weight of 681.07 g/mol. Its IUPAC name is (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one
PubChem CID11802686
Molecular FormulaC36H64O8Si2
Molecular Weight681.07 g/mol
Exact Mass680.41
IUPAC Name(1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one
SMILESCOCO[C@H]1[C@H](OCOC)[C@@]2(CO[Si](C)(C)C(C)(C)C)OC[C@]3(C=CC4=C(C)C(=O)CC[C@]4(C)[C@@H]13)[C@H]2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H64O8Si2/c1-25-26-15-19-35-21-42-36(22-44-46(13,14)33(5,6)7,28(35)17-20-43-45(11,12)32(2,3)4)31(41-24-39-10)29(40-23-38-9)30(35)34(26,8)18-16-27(25)37/h15,19,28-31H,16-18,20-24H2,1-14H3/t28-,29-,30-,31+,34+,35-,36+/m1/s1
InChIKeyGPZKFGYGMLPAEG-XOFDENSASA-N
XLogP7.66
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.07
LogP ≤ 57.66
H-Bond Donors ≤ 50
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'}

Analyze (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one?
The IUPAC name of (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one (CID 11802686) is (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one?
The canonical SMILES for (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one is COCO[C@H]1[C@H](OCOC)[C@@]2(CO[Si](C)(C)C(C)(C)C)OC[C@]3(C=CC4=C(C)C(=O)CC[C@]4(C)[C@@H]13)[C@H]2CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one?
The InChIKey is GPZKFGYGMLPAEG-XOFDENSASA-N. The full InChI is InChI=1S/C36H64O8Si2/c1-25-26-15-19-35-21-42-36(22-44-46(13,14)33(5,6)7,28(35)17-20-43-45(11,12)32(2,3)4)31(41-24-39-10)29(40-23-38-9)30(35)34(26,8)18-16-27(25)37/h15,19,28-31H,16-18,20-24H2,1-14H3/t28-,29-,30-,31+,34+,35-,36+/m1/s1.
What are the key properties of (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one?
(1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one has a molecular weight of 681.07 g/mol, XLogP of 7.66, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R,12S,13R,16R)-16-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,12-bis(methoxymethoxy)-5,9-dimethyl-14-oxatetracyclo[11.2.1.01,10.04,9]hexadeca-2,4-dien-6-one is sourced from PubChem (CID 11802686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).