(1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol

C27H52O5Si2 — CID 10459091

IUPAC(1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/[C@@H]1OC(C)(C)O[C@H]1/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si2/c1-14-16-22(32-34(12,13)26(5,6)7)21(28)18-19-24-23(30-27(8,9)31-24)17-15-20-29-33(10,11)25(2,3)4/h14-19,21-24,28H,20H2,1-13H3/b16-14+,17-15+,19-18+/t21-,22-,23+,24+/m1/s1
InChIKeyWHEMUNHSBIDHEH-QZQYZKMWSA-N
MW512.88 g/mol
LogP6.97
Rot. Bonds10

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

(1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol (PubChem CID 10459091) has the molecular formula C27H52O5Si2 and a molecular weight of 512.88 g/mol. Its IUPAC name is (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol.

Molecular Properties

Compound Name(1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol
PubChem CID10459091
Molecular FormulaC27H52O5Si2
Molecular Weight512.88 g/mol
Exact Mass512.34
IUPAC Name(1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol
SMILESC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/[C@@H]1OC(C)(C)O[C@H]1/C=C/CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si2/c1-14-16-22(32-34(12,13)26(5,6)7)21(28)18-19-24-23(30-27(8,9)31-24)17-15-20-29-33(10,11)25(2,3)4/h14-19,21-24,28H,20H2,1-13H3/b16-14+,17-15+,19-18+/t21-,22-,23+,24+/m1/s1
InChIKeyWHEMUNHSBIDHEH-QZQYZKMWSA-N
XLogP6.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 56.97
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'}

Analyze (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol?
The IUPAC name of (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol (CID 10459091) is (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol.
What is the SMILES notation for (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol?
The canonical SMILES for (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol is C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)/C=C/[C@@H]1OC(C)(C)O[C@H]1/C=C/CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol?
The InChIKey is WHEMUNHSBIDHEH-QZQYZKMWSA-N. The full InChI is InChI=1S/C27H52O5Si2/c1-14-16-22(32-34(12,13)26(5,6)7)21(28)18-19-24-23(30-27(8,9)31-24)17-15-20-29-33(10,11)25(2,3)4/h14-19,21-24,28H,20H2,1-13H3/b16-14+,17-15+,19-18+/t21-,22-,23+,24+/m1/s1.
What are the key properties of (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol?
(1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol has a molecular weight of 512.88 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4R,5E)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,5-dien-3-ol is sourced from PubChem (CID 10459091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).