(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

C35H64O7Si2 — CID 53309637

IUPAC(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESC[C@H]1C/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C1
InChIInChI=1S/C35H64O7Si2/c1-24-16-15-17-27-28(41-35(9,10)40-27)19-18-26-29(38-26)22-30(39-32(36)21-24)31(42-44(13,14)34(6,7)8)20-25(2)23-37-43(11,12)33(3,4)5/h15,17-19,24-31H,16,20-23H2,1-14H3/b17-15+,19-18+/t24-,25+,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyFBDFMHMRVJYNGH-ZVVRZTHFSA-N
MW653.06 g/mol
LogP8.56
Rot. Bonds8

About (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (PubChem CID 53309637) has the molecular formula C35H64O7Si2 and a molecular weight of 653.06 g/mol. Its IUPAC name is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.

Molecular Properties

Compound Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
PubChem CID53309637
Molecular FormulaC35H64O7Si2
Molecular Weight653.06 g/mol
Exact Mass652.42
IUPAC Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESC[C@H]1C/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C1
InChIInChI=1S/C35H64O7Si2/c1-24-16-15-17-27-28(41-35(9,10)40-27)19-18-26-29(38-26)22-30(39-32(36)21-24)31(42-44(13,14)34(6,7)8)20-25(2)23-37-43(11,12)33(3,4)5/h15,17-19,24-31H,16,20-23H2,1-14H3/b17-15+,19-18+/t24-,25+,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyFBDFMHMRVJYNGH-ZVVRZTHFSA-N
XLogP8.56
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.06
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The IUPAC name of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (CID 53309637) is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.
What is the SMILES notation for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The canonical SMILES for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is C[C@H]1C/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/[C@@H]2O[C@H]2C[C@@H]([C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)C1.
What is the InChIKey of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The InChIKey is FBDFMHMRVJYNGH-ZVVRZTHFSA-N. The full InChI is InChI=1S/C35H64O7Si2/c1-24-16-15-17-27-28(41-35(9,10)40-27)19-18-26-29(38-26)22-30(39-32(36)21-24)31(42-44(13,14)34(6,7)8)20-25(2)23-37-43(11,12)33(3,4)5/h15,17-19,24-31H,16,20-23H2,1-14H3/b17-15+,19-18+/t24-,25+,26-,27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one has a molecular weight of 653.06 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is sourced from PubChem (CID 53309637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).