(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

C34H56O6Si — CID 53309783

IUPAC(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESC/C=C/C/C=C/[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C34H56O6Si/c1-11-12-13-14-16-24(2)21-31(40-41(9,10)33(4,5)6)30-23-29-26(36-29)19-20-28-27(38-34(7,8)39-28)18-15-17-25(3)22-32(35)37-30/h11-12,14-16,18-20,24-31H,13,17,21-23H2,1-10H3/b12-11+,16-14+,18-15+,20-19+/t24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyLWPZQTUYGDWYJJ-MNQMKNRTSA-N
MW588.90 g/mol
LogP8.06
Rot. Bonds8

About (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (PubChem CID 53309783) has the molecular formula C34H56O6Si and a molecular weight of 588.90 g/mol. Its IUPAC name is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
PubChem CID53309783
Molecular FormulaC34H56O6Si
Molecular Weight588.90 g/mol
Exact Mass588.38
IUPAC Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESC/C=C/C/C=C/[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C34H56O6Si/c1-11-12-13-14-16-24(2)21-31(40-41(9,10)33(4,5)6)30-23-29-26(36-29)19-20-28-27(38-34(7,8)39-28)18-15-17-25(3)22-32(35)37-30/h11-12,14-16,18-20,24-31H,13,17,21-23H2,1-10H3/b12-11+,16-14+,18-15+,20-19+/t24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyLWPZQTUYGDWYJJ-MNQMKNRTSA-N
XLogP8.06
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.90
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (CID 53309783) is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is C/C=C/C/C=C/[C@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1.
What is the InChIKey of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The InChIKey is LWPZQTUYGDWYJJ-MNQMKNRTSA-N. The full InChI is InChI=1S/C34H56O6Si/c1-11-12-13-14-16-24(2)21-31(40-41(9,10)33(4,5)6)30-23-29-26(36-29)19-20-28-27(38-34(7,8)39-28)18-15-17-25(3)22-32(35)37-30/h11-12,14-16,18-20,24-31H,13,17,21-23H2,1-10H3/b12-11+,16-14+,18-15+,20-19+/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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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 588.90 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R,4E,7E)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylnona-4,7-dienyl]-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 53309783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).