(E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal

C28H54O4Si2 — CID 177476925

IUPAC(E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal
SMILESCCCCC[C@@H]1OCO[C@@](C)(/C=C(\C)C=O)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C/C(C)=C/[Si](C)(C)C
InChIInChI=1S/C28H54O4Si2/c1-11-15-16-17-26-25(18-23(5)21-33(8,9)10)27(32-34(12-2,13-3)14-4)28(7,31-22-30-26)19-24(6)20-29/h19-21,25-27H,11-18,22H2,1-10H3/b23-21+,24-19+/t25-,26+,27+,28+/m1/s1
InChIKeyHOMFUXUSHCAKPR-GYMBRVMSSA-N
MW510.91 g/mol
LogP8.06
Rot. Bonds14

About (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal

(E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal (PubChem CID 177476925) has the molecular formula C28H54O4Si2 and a molecular weight of 510.91 g/mol. Its IUPAC name is (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal
PubChem CID177476925
Molecular FormulaC28H54O4Si2
Molecular Weight510.91 g/mol
Exact Mass510.36
IUPAC Name(E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal
SMILESCCCCC[C@@H]1OCO[C@@](C)(/C=C(\C)C=O)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C/C(C)=C/[Si](C)(C)C
InChIInChI=1S/C28H54O4Si2/c1-11-15-16-17-26-25(18-23(5)21-33(8,9)10)27(32-34(12-2,13-3)14-4)28(7,31-22-30-26)19-24(6)20-29/h19-21,25-27H,11-18,22H2,1-10H3/b23-21+,24-19+/t25-,26+,27+,28+/m1/s1
InChIKeyHOMFUXUSHCAKPR-GYMBRVMSSA-N
XLogP8.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal?
The IUPAC name of (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal (CID 177476925) is (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal is CCCCC[C@@H]1OCO[C@@](C)(/C=C(\C)C=O)[C@@H](O[Si](CC)(CC)CC)[C@@H]1C/C(C)=C/[Si](C)(C)C.
What is the InChIKey of (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal?
The InChIKey is HOMFUXUSHCAKPR-GYMBRVMSSA-N. The full InChI is InChI=1S/C28H54O4Si2/c1-11-15-16-17-26-25(18-23(5)21-33(8,9)10)27(32-34(12-2,13-3)14-4)28(7,31-22-30-26)19-24(6)20-29/h19-21,25-27H,11-18,22H2,1-10H3/b23-21+,24-19+/t25-,26+,27+,28+/m1/s1.
What are the key properties of (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal?
(E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal has a molecular weight of 510.91 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[(4S,5S,6R,7S)-4-methyl-6-[(E)-2-methyl-3-trimethylsilylprop-2-enyl]-7-pentyl-5-triethylsilyloxy-1,3-dioxepan-4-yl]prop-2-enal is sourced from PubChem (CID 177476925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).