[(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate

C29H58O6Si2 — CID 158056559

IUPAC[(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@@]1(C)O[C@@H]1[C@@H](C)COC(C)=O
InChIInChI=1S/C29H58O6Si2/c1-16-23(18-33-36(12,13)27(5,6)7)25(31)24(19-34-37(14,15)28(8,9)10)21(3)29(11)26(35-29)20(2)17-32-22(4)30/h16,20-21,23-26,31H,1,17-19H2,2-15H3/t20-,21-,23-,24+,25+,26+,29+/m0/s1
InChIKeyFKCXKTWKANBVDY-OZHSVKBVSA-N
MW558.95 g/mol
LogP6.80
Rot. Bonds14

About [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate

[(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate (PubChem CID 158056559) has the molecular formula C29H58O6Si2 and a molecular weight of 558.95 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate
PubChem CID158056559
Molecular FormulaC29H58O6Si2
Molecular Weight558.95 g/mol
Exact Mass558.38
IUPAC Name[(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@@]1(C)O[C@@H]1[C@@H](C)COC(C)=O
InChIInChI=1S/C29H58O6Si2/c1-16-23(18-33-36(12,13)27(5,6)7)25(31)24(19-34-37(14,15)28(8,9)10)21(3)29(11)26(35-29)20(2)17-32-22(4)30/h16,20-21,23-26,31H,1,17-19H2,2-15H3/t20-,21-,23-,24+,25+,26+,29+/m0/s1
InChIKeyFKCXKTWKANBVDY-OZHSVKBVSA-N
XLogP6.80
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate (CID 158056559) is [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@@]1(C)O[C@@H]1[C@@H](C)COC(C)=O.
What is the InChIKey of [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
The InChIKey is FKCXKTWKANBVDY-OZHSVKBVSA-N. The full InChI is InChI=1S/C29H58O6Si2/c1-16-23(18-33-36(12,13)27(5,6)7)25(31)24(19-34-37(14,15)28(8,9)10)21(3)29(11)26(35-29)20(2)17-32-22(4)30/h16,20-21,23-26,31H,1,17-19H2,2-15H3/t20-,21-,23-,24+,25+,26+,29+/m0/s1.
What are the key properties of [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate?
[(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate has a molecular weight of 558.95 g/mol, XLogP of 6.80, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R)-3-[(2S,3S,4R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyhept-6-en-2-yl]-3-methyloxiran-2-yl]propyl] acetate is sourced from PubChem (CID 158056559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).