tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate

C27H46O7Si — CID 134947466

IUPACtert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1OC1(C)CCC(O)C#C[Si](C)(C)C
InChIInChI=1S/C27H46O7Si/c1-24(2,3)34-23(29)30-18-27(6)22(33-27)13-16-26(5)21(32-26)11-10-20-25(4,31-20)15-12-19(28)14-17-35(7,8)9/h19-22,28H,10-13,15-16,18H2,1-9H3/t19?,20-,21-,22+,25?,26-,27+/m1/s1
InChIKeyRDGHVTIDADNTJQ-VDXWIGODSA-N
MW510.74 g/mol
LogP4.99
Rot. Bonds11

About tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate

tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate (PubChem CID 134947466) has the molecular formula C27H46O7Si and a molecular weight of 510.74 g/mol. Its IUPAC name is tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate
PubChem CID134947466
Molecular FormulaC27H46O7Si
Molecular Weight510.74 g/mol
Exact Mass510.30
IUPAC Nametert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1OC1(C)CCC(O)C#C[Si](C)(C)C
InChIInChI=1S/C27H46O7Si/c1-24(2,3)34-23(29)30-18-27(6)22(33-27)13-16-26(5)21(32-26)11-10-20-25(4,31-20)15-12-19(28)14-17-35(7,8)9/h19-22,28H,10-13,15-16,18H2,1-9H3/t19?,20-,21-,22+,25?,26-,27+/m1/s1
InChIKeyRDGHVTIDADNTJQ-VDXWIGODSA-N
XLogP4.99
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
The IUPAC name of tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate (CID 134947466) is tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate is CC(C)(C)OC(=O)OC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1CC[C@H]1OC1(C)CCC(O)C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
The InChIKey is RDGHVTIDADNTJQ-VDXWIGODSA-N. The full InChI is InChI=1S/C27H46O7Si/c1-24(2,3)34-23(29)30-18-27(6)22(33-27)13-16-26(5)21(32-26)11-10-20-25(4,31-20)15-12-19(28)14-17-35(7,8)9/h19-22,28H,10-13,15-16,18H2,1-9H3/t19?,20-,21-,22+,25?,26-,27+/m1/s1.
What are the key properties of tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate?
tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate has a molecular weight of 510.74 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S,3S)-3-[2-[(2R,3R)-3-[2-[(2R)-3-(3-hydroxy-5-trimethylsilylpent-4-ynyl)-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]methyl carbonate is sourced from PubChem (CID 134947466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).