[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

C32H56O9Si — CID 59012161

IUPAC[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@]1(OC)C(C)(C)/C=C/C=O
InChIInChI=1S/C32H56O9Si/c1-11-12-13-14-15-17-27(35)40-29-24(21-28(36)37-7)20-26(22-25(34)23-39-42(9,10)30(2,3)4)41-32(29,38-8)31(5,6)18-16-19-33/h16,18-19,21,25-26,29,34H,11-15,17,20,22-23H2,1-10H3/b18-16+,24-21+/t25-,26+,29+,32-/m1/s1
InChIKeyODOSCJJLQLCMLR-GYASSDCASA-N
MW612.88 g/mol
LogP6.04
Rot. Bonds17

About [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate

[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (PubChem CID 59012161) has the molecular formula C32H56O9Si and a molecular weight of 612.88 g/mol. Its IUPAC name is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.

Molecular Properties

Compound Name[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
PubChem CID59012161
Molecular FormulaC32H56O9Si
Molecular Weight612.88 g/mol
Exact Mass612.37
IUPAC Name[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@]1(OC)C(C)(C)/C=C/C=O
InChIInChI=1S/C32H56O9Si/c1-11-12-13-14-15-17-27(35)40-29-24(21-28(36)37-7)20-26(22-25(34)23-39-42(9,10)30(2,3)4)41-32(29,38-8)31(5,6)18-16-19-33/h16,18-19,21,25-26,29,34H,11-15,17,20,22-23H2,1-10H3/b18-16+,24-21+/t25-,26+,29+,32-/m1/s1
InChIKeyODOSCJJLQLCMLR-GYASSDCASA-N
XLogP6.04
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate 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 [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The IUPAC name of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate (CID 59012161) is [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate.
What is the SMILES notation for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The canonical SMILES for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@@H](C[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[C@@]1(OC)C(C)(C)/C=C/C=O.
What is the InChIKey of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
The InChIKey is ODOSCJJLQLCMLR-GYASSDCASA-N. The full InChI is InChI=1S/C32H56O9Si/c1-11-12-13-14-15-17-27(35)40-29-24(21-28(36)37-7)20-26(22-25(34)23-39-42(9,10)30(2,3)4)41-32(29,38-8)31(5,6)18-16-19-33/h16,18-19,21,25-26,29,34H,11-15,17,20,22-23H2,1-10H3/b18-16+,24-21+/t25-,26+,29+,32-/m1/s1.
What are the key properties of [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate?
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate has a molecular weight of 612.88 g/mol, XLogP of 6.04, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate is sourced from PubChem (CID 59012161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).