[(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate

C24H36O8Si — CID 134852830

IUPAC[(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(O)C1OC(C)=O
InChIInChI=1S/C24H36O8Si/c1-8-14-28-23-21(30-16(2)25)19(26)20(32-22(27)17-12-10-9-11-13-17)18(31-23)15-29-33(6,7)24(3,4)5/h8-13,18-21,23,26H,1,14-15H2,2-7H3/t18?,19?,20-,21?,23+/m1/s1
InChIKeyZWFWWIQHWMNBAP-ZVAYMQCWSA-N
MW480.63 g/mol
LogP3.45
Rot. Bonds9

About [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate

[(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 134852830) has the molecular formula C24H36O8Si and a molecular weight of 480.63 g/mol. Its IUPAC name is [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID134852830
Molecular FormulaC24H36O8Si
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name[(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(O)C1OC(C)=O
InChIInChI=1S/C24H36O8Si/c1-8-14-28-23-21(30-16(2)25)19(26)20(32-22(27)17-12-10-9-11-13-17)18(31-23)15-29-33(6,7)24(3,4)5/h8-13,18-21,23,26H,1,14-15H2,2-7H3/t18?,19?,20-,21?,23+/m1/s1
InChIKeyZWFWWIQHWMNBAP-ZVAYMQCWSA-N
XLogP3.45
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

Benzoyl-I2-d-glucoside
CID 12314096
Cellulose Acetate Phthalate
CID 53315792
Sucrose 6-benzoate
CID 10906400
1,6-Di-O-benzoylhexitol
CID 23653
beta-D-Glucopyranose, 6-benzoate
CID 12444646
[acetyloxy-[(5S,6S)-6-acetyloxy-5-hydroxycyclohexa-1,3-dien-1-yl]methyl] benzoate
CID 137637549
NCGC00169681-03_C22H26O10_[(1S)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
CID 5319332
((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
CID 24879693
Florxenilide A
CID 11585183
Benzoyl glucuronide
CID 115145
Methyl 2-O-Acetyl-3-O-(4-Methylbenzoyl)-Beta-D-Talopyranoside
CID 44561021
methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate
CID 24094130

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate (CID 134852830) is [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@H]1OC(CO[Si](C)(C)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C(O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is ZWFWWIQHWMNBAP-ZVAYMQCWSA-N. The full InChI is InChI=1S/C24H36O8Si/c1-8-14-28-23-21(30-16(2)25)19(26)20(32-22(27)17-12-10-9-11-13-17)18(31-23)15-29-33(6,7)24(3,4)5/h8-13,18-21,23,26H,1,14-15H2,2-7H3/t18?,19?,20-,21?,23+/m1/s1.
What are the key properties of [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate?
[(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 480.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-5-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-6-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 134852830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).