(1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol

C39H52O6Si — CID 11204500

IUPAC(1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol
SMILESCOc1ccc(COCC[C@@H]2OC(C)(C)O[C@H]2[C@H](O)/C=C/C/C(C)=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C39H52O6Si/c1-30(25-28-43-46(38(2,3)4,33-16-10-8-11-17-33)34-18-12-9-13-19-34)15-14-20-35(40)37-36(44-39(5,6)45-37)26-27-42-29-31-21-23-32(41-7)24-22-31/h8-14,16-25,35-37,40H,15,26-29H2,1-7H3/b20-14+,30-25-/t35-,36+,37+/m1/s1
InChIKeyICIYTHZZKDVRPG-BFZKHTHGSA-N
MW644.93 g/mol
LogP6.95
Rot. Bonds15

About (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol

(1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol (PubChem CID 11204500) has the molecular formula C39H52O6Si and a molecular weight of 644.93 g/mol. Its IUPAC name is (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol.

Molecular Properties

Compound Name(1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol
PubChem CID11204500
Molecular FormulaC39H52O6Si
Molecular Weight644.93 g/mol
Exact Mass644.35
IUPAC Name(1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol
SMILESCOc1ccc(COCC[C@@H]2OC(C)(C)O[C@H]2[C@H](O)/C=C/C/C(C)=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C39H52O6Si/c1-30(25-28-43-46(38(2,3)4,33-16-10-8-11-17-33)34-18-12-9-13-19-34)15-14-20-35(40)37-36(44-39(5,6)45-37)26-27-42-29-31-21-23-32(41-7)24-22-31/h8-14,16-25,35-37,40H,15,26-29H2,1-7H3/b20-14+,30-25-/t35-,36+,37+/m1/s1
InChIKeyICIYTHZZKDVRPG-BFZKHTHGSA-N
XLogP6.95
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.93
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol?
The IUPAC name of (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol (CID 11204500) is (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol.
What is the SMILES notation for (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol?
The canonical SMILES for (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol is COc1ccc(COCC[C@@H]2OC(C)(C)O[C@H]2[C@H](O)/C=C/C/C(C)=C\CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol?
The InChIKey is ICIYTHZZKDVRPG-BFZKHTHGSA-N. The full InChI is InChI=1S/C39H52O6Si/c1-30(25-28-43-46(38(2,3)4,33-16-10-8-11-17-33)34-18-12-9-13-19-34)15-14-20-35(40)37-36(44-39(5,6)45-37)26-27-42-29-31-21-23-32(41-7)24-22-31/h8-14,16-25,35-37,40H,15,26-29H2,1-7H3/b20-14+,30-25-/t35-,36+,37+/m1/s1.
What are the key properties of (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol?
(1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol has a molecular weight of 644.93 g/mol, XLogP of 6.95, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,5Z)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhepta-2,5-dien-1-ol is sourced from PubChem (CID 11204500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).