(2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol

C34H65IO5Si2 — CID 71608702

IUPAC(2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol
SMILESC/C(=C\[C@@H](C)[C@H](O)C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CI)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H65IO5Si2/c1-25(22-28(36)27(3)21-26(2)24-37-41(12,13)32(4,5)6)19-17-16-18-20-29(40-42(14,15)33(7,8)9)31-30(23-35)38-34(10,11)39-31/h16-17,19,21,27-31,36H,18,20,22-24H2,1-15H3/b17-16+,25-19+,26-21+/t27-,28-,29+,30-,31-/m1/s1
InChIKeyLAGPXTSEZFGDLG-MHPMPKDQSA-N
MW736.97 g/mol
LogP9.97
Rot. Bonds15

About (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol

(2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol (PubChem CID 71608702) has the molecular formula C34H65IO5Si2 and a molecular weight of 736.97 g/mol. Its IUPAC name is (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol.

Molecular Properties

Compound Name(2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol
PubChem CID71608702
Molecular FormulaC34H65IO5Si2
Molecular Weight736.97 g/mol
Exact Mass736.34
IUPAC Name(2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol
SMILESC/C(=C\[C@@H](C)[C@H](O)C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CI)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H65IO5Si2/c1-25(22-28(36)27(3)21-26(2)24-37-41(12,13)32(4,5)6)19-17-16-18-20-29(40-42(14,15)33(7,8)9)31-30(23-35)38-34(10,11)39-31/h16-17,19,21,27-31,36H,18,20,22-24H2,1-15H3/b17-16+,25-19+,26-21+/t27-,28-,29+,30-,31-/m1/s1
InChIKeyLAGPXTSEZFGDLG-MHPMPKDQSA-N
XLogP9.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.97
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol?
The IUPAC name of (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol (CID 71608702) is (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol.
What is the SMILES notation for (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol?
The canonical SMILES for (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol is C/C(=C\[C@@H](C)[C@H](O)C/C(C)=C/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1CI)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol?
The InChIKey is LAGPXTSEZFGDLG-MHPMPKDQSA-N. The full InChI is InChI=1S/C34H65IO5Si2/c1-25(22-28(36)27(3)21-26(2)24-37-41(12,13)32(4,5)6)19-17-16-18-20-29(40-42(14,15)33(7,8)9)31-30(23-35)38-34(10,11)39-31/h16-17,19,21,27-31,36H,18,20,22-24H2,1-15H3/b17-16+,25-19+,26-21+/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol?
(2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol has a molecular weight of 736.97 g/mol, XLogP of 9.97, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5R,7E,9E,13S)-1,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,7-trimethyltrideca-2,7,9-trien-5-ol is sourced from PubChem (CID 71608702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).