methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate

C35H47NO5Si — CID 135011468

IUPACmethyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate
SMILESCOC(=O)CCCCCCC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H47NO5Si/c1-35(2,3)42(31-22-14-9-15-23-31,32-24-16-10-17-25-32)41-28-30(21-13-6-5-7-18-26-33(37)39-4)36-34(38)40-27-29-19-11-8-12-20-29/h8-12,14-17,19-20,22-25,30H,5-7,13,18,21,26-28H2,1-4H3,(H,36,38)/t30-/m1/s1
InChIKeyLHMPBEXDCVDZKI-SSEXGKCCSA-N
MW589.85 g/mol
LogP6.76
Rot. Bonds16

About methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate

methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate (PubChem CID 135011468) has the molecular formula C35H47NO5Si and a molecular weight of 589.85 g/mol. Its IUPAC name is methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate.

Molecular Properties

Compound Namemethyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate
PubChem CID135011468
Molecular FormulaC35H47NO5Si
Molecular Weight589.85 g/mol
Exact Mass589.32
IUPAC Namemethyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate
SMILESCOC(=O)CCCCCCC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H47NO5Si/c1-35(2,3)42(31-22-14-9-15-23-31,32-24-16-10-17-25-32)41-28-30(21-13-6-5-7-18-26-33(37)39-4)36-34(38)40-27-29-19-11-8-12-20-29/h8-12,14-17,19-20,22-25,30H,5-7,13,18,21,26-28H2,1-4H3,(H,36,38)/t30-/m1/s1
InChIKeyLHMPBEXDCVDZKI-SSEXGKCCSA-N
XLogP6.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.85
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate?
The IUPAC name of methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate (CID 135011468) is methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate.
What is the SMILES notation for methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate?
The canonical SMILES for methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate is COC(=O)CCCCCCC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate?
The InChIKey is LHMPBEXDCVDZKI-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H47NO5Si/c1-35(2,3)42(31-22-14-9-15-23-31,32-24-16-10-17-25-32)41-28-30(21-13-6-5-7-18-26-33(37)39-4)36-34(38)40-27-29-19-11-8-12-20-29/h8-12,14-17,19-20,22-25,30H,5-7,13,18,21,26-28H2,1-4H3,(H,36,38)/t30-/m1/s1.
What are the key properties of methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate?
methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate has a molecular weight of 589.85 g/mol, XLogP of 6.76, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R)-10-[tert-butyl(diphenyl)silyl]oxy-9-(phenylmethoxycarbonylamino)decanoate is sourced from PubChem (CID 135011468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).