(4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol

C26H52O5Si2 — CID 11785332

IUPAC(4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol
SMILESC=CC[C@@H](O)/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si2/c1-15-16-20(27)17-18-21(31-33(13,14)25(6,7)8)23-22(28-26(9,10)29-23)19(2)30-32(11,12)24(3,4)5/h15,17-23,27H,1,16H2,2-14H3/b18-17-/t19-,20+,21-,22-,23-/m0/s1
InChIKeyLABCJLDIUXXOSL-VMKNURRGSA-N
MW500.87 g/mol
LogP6.80
Rot. Bonds10

About (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol

(4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol (PubChem CID 11785332) has the molecular formula C26H52O5Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol.

Molecular Properties

Compound Name(4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol
PubChem CID11785332
Molecular FormulaC26H52O5Si2
Molecular Weight500.87 g/mol
Exact Mass500.34
IUPAC Name(4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol
SMILESC=CC[C@@H](O)/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O5Si2/c1-15-16-20(27)17-18-21(31-33(13,14)25(6,7)8)23-22(28-26(9,10)29-23)19(2)30-32(11,12)24(3,4)5/h15,17-23,27H,1,16H2,2-14H3/b18-17-/t19-,20+,21-,22-,23-/m0/s1
InChIKeyLABCJLDIUXXOSL-VMKNURRGSA-N
XLogP6.80
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol?
The IUPAC name of (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol (CID 11785332) is (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol.
What is the SMILES notation for (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol?
The canonical SMILES for (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol is C=CC[C@@H](O)/C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol?
The InChIKey is LABCJLDIUXXOSL-VMKNURRGSA-N. The full InChI is InChI=1S/C26H52O5Si2/c1-15-16-20(27)17-18-21(31-33(13,14)25(6,7)8)23-22(28-26(9,10)29-23)19(2)30-32(11,12)24(3,4)5/h15,17-23,27H,1,16H2,2-14H3/b18-17-/t19-,20+,21-,22-,23-/m0/s1.
What are the key properties of (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol?
(4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol has a molecular weight of 500.87 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-4-ol is sourced from PubChem (CID 11785332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).