[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate

C27H48O8Si — CID 90839568

IUPAC[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
SMILESCC=C[C@H](C)[C@H]1OC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)C(=O)[C@@H]1COC(O)(CC)C[C@@H]1O
InChIInChI=1S/C27H48O8Si/c1-11-13-17(3)23-26(8,34-23)24(35-36(9,10)25(5,6)7)20(15-32-18(4)28)22(30)19-16-33-27(31,12-2)14-21(19)29/h11,13,17,19-21,23-24,29,31H,12,14-16H2,1-10H3/t17-,19+,20-,21-,23+,24-,26?,27?/m0/s1
InChIKeyJNWMZZTXCUWILL-BUVCRCTDSA-N
MW528.76 g/mol
LogP3.99
Rot. Bonds11

About [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate

[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate (PubChem CID 90839568) has the molecular formula C27H48O8Si and a molecular weight of 528.76 g/mol. Its IUPAC name is [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
PubChem CID90839568
Molecular FormulaC27H48O8Si
Molecular Weight528.76 g/mol
Exact Mass528.31
IUPAC Name[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate
SMILESCC=C[C@H](C)[C@H]1OC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)C(=O)[C@@H]1COC(O)(CC)C[C@@H]1O
InChIInChI=1S/C27H48O8Si/c1-11-13-17(3)23-26(8,34-23)24(35-36(9,10)25(5,6)7)20(15-32-18(4)28)22(30)19-16-33-27(31,12-2)14-21(19)29/h11,13,17,19-21,23-24,29,31H,12,14-16H2,1-10H3/t17-,19+,20-,21-,23+,24-,26?,27?/m0/s1
InChIKeyJNWMZZTXCUWILL-BUVCRCTDSA-N
XLogP3.99
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.76
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate?
The IUPAC name of [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate (CID 90839568) is [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate?
The canonical SMILES for [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate is CC=C[C@H](C)[C@H]1OC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(C)=O)C(=O)[C@@H]1COC(O)(CC)C[C@@H]1O.
What is the InChIKey of [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate?
The InChIKey is JNWMZZTXCUWILL-BUVCRCTDSA-N. The full InChI is InChI=1S/C27H48O8Si/c1-11-13-17(3)23-26(8,34-23)24(35-36(9,10)25(5,6)7)20(15-32-18(4)28)22(30)19-16-33-27(31,12-2)14-21(19)29/h11,13,17,19-21,23-24,29,31H,12,14-16H2,1-10H3/t17-,19+,20-,21-,23+,24-,26?,27?/m0/s1.
What are the key properties of [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate?
[(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate has a molecular weight of 528.76 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(3R)-2-methyl-3-[(2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-3-[(3R,4S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 90839568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).