[(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol

C29H48O4Si — CID 71817069

IUPAC[(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
SMILESCC(C)[C@H]1CC=C(C[C@@]2(COCc3ccccc3)O[C@@H]2CO)[C@]1(C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O4Si/c1-22(2)25-15-14-24(28(25,6)16-17-32-34(7,8)27(3,4)5)18-29(26(19-30)33-29)21-31-20-23-12-10-9-11-13-23/h9-14,22,25-26,30H,15-21H2,1-8H3/t25-,26-,28+,29+/m1/s1
InChIKeyYTMJESJEJQAJNH-KFADFNFCSA-N
MW488.79 g/mol
LogP6.74
Rot. Bonds12

About [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol

[(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol (PubChem CID 71817069) has the molecular formula C29H48O4Si and a molecular weight of 488.79 g/mol. Its IUPAC name is [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
PubChem CID71817069
Molecular FormulaC29H48O4Si
Molecular Weight488.79 g/mol
Exact Mass488.33
IUPAC Name[(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
SMILESCC(C)[C@H]1CC=C(C[C@@]2(COCc3ccccc3)O[C@@H]2CO)[C@]1(C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H48O4Si/c1-22(2)25-15-14-24(28(25,6)16-17-32-34(7,8)27(3,4)5)18-29(26(19-30)33-29)21-31-20-23-12-10-9-11-13-23/h9-14,22,25-26,30H,15-21H2,1-8H3/t25-,26-,28+,29+/m1/s1
InChIKeyYTMJESJEJQAJNH-KFADFNFCSA-N
XLogP6.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The IUPAC name of [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol (CID 71817069) is [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol is CC(C)[C@H]1CC=C(C[C@@]2(COCc3ccccc3)O[C@@H]2CO)[C@]1(C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
The InChIKey is YTMJESJEJQAJNH-KFADFNFCSA-N. The full InChI is InChI=1S/C29H48O4Si/c1-22(2)25-15-14-24(28(25,6)16-17-32-34(7,8)27(3,4)5)18-29(26(19-30)33-29)21-31-20-23-12-10-9-11-13-23/h9-14,22,25-26,30H,15-21H2,1-8H3/t25-,26-,28+,29+/m1/s1.
What are the key properties of [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol?
[(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol has a molecular weight of 488.79 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-4-propan-2-ylcyclopenten-1-yl]methyl]-3-(phenylmethoxymethyl)oxiran-2-yl]methanol is sourced from PubChem (CID 71817069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).