[(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate

C29H37NO7Si — CID 166449059

IUPAC[(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate
SMILESCC(=O)OC1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H37NO7Si/c1-20(31)35-24-18-17-23(30-28(33)34-19-21-13-9-7-10-14-21)25(37-38(5,6)29(2,3)4)26(24)36-27(32)22-15-11-8-12-16-22/h7-18,23-26H,19H2,1-6H3,(H,30,33)/t23-,24?,25-,26-/m1/s1
InChIKeyDOKGHFWBWVLOMW-KLWMDXOYSA-N
MW539.70 g/mol
LogP5.40
Rot. Bonds8

About [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate

[(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate (PubChem CID 166449059) has the molecular formula C29H37NO7Si and a molecular weight of 539.70 g/mol. Its IUPAC name is [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate
PubChem CID166449059
Molecular FormulaC29H37NO7Si
Molecular Weight539.70 g/mol
Exact Mass539.23
IUPAC Name[(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate
SMILESCC(=O)OC1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H37NO7Si/c1-20(31)35-24-18-17-23(30-28(33)34-19-21-13-9-7-10-14-21)25(37-38(5,6)29(2,3)4)26(24)36-27(32)22-15-11-8-12-16-22/h7-18,23-26H,19H2,1-6H3,(H,30,33)/t23-,24?,25-,26-/m1/s1
InChIKeyDOKGHFWBWVLOMW-KLWMDXOYSA-N
XLogP5.40
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate (CID 166449059) is [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate is CC(=O)OC1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate?
The InChIKey is DOKGHFWBWVLOMW-KLWMDXOYSA-N. The full InChI is InChI=1S/C29H37NO7Si/c1-20(31)35-24-18-17-23(30-28(33)34-19-21-13-9-7-10-14-21)25(37-38(5,6)29(2,3)4)26(24)36-27(32)22-15-11-8-12-16-22/h7-18,23-26H,19H2,1-6H3,(H,30,33)/t23-,24?,25-,26-/m1/s1.
What are the key properties of [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate?
[(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate has a molecular weight of 539.70 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 166449059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).