(2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide

C33H49NO5Si — CID 11421704

IUPAC(2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide
SMILESCC[Si](CC)(CC)C1=CC[C@H](C(=O)N(C)C)O[C@H]([C@H](CCOCc2ccccc2)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C33H49NO5Si/c1-7-40(8-2,9-3)29-19-20-31(33(35)34(4)5)39-32(23-29)30(21-22-37-24-26-13-11-10-12-14-26)38-25-27-15-17-28(36-6)18-16-27/h10-19,30-32H,7-9,20-25H2,1-6H3/t30-,31+,32-/m0/s1
InChIKeyFOSUGQBRWMDALU-QAXCHELISA-N
MW567.84 g/mol
LogP6.80
Rot. Bonds15

About (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide

(2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide (PubChem CID 11421704) has the molecular formula C33H49NO5Si and a molecular weight of 567.84 g/mol. Its IUPAC name is (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide.

Molecular Properties

Compound Name(2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide
PubChem CID11421704
Molecular FormulaC33H49NO5Si
Molecular Weight567.84 g/mol
Exact Mass567.34
IUPAC Name(2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide
SMILESCC[Si](CC)(CC)C1=CC[C@H](C(=O)N(C)C)O[C@H]([C@H](CCOCc2ccccc2)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C33H49NO5Si/c1-7-40(8-2,9-3)29-19-20-31(33(35)34(4)5)39-32(23-29)30(21-22-37-24-26-13-11-10-12-14-26)38-25-27-15-17-28(36-6)18-16-27/h10-19,30-32H,7-9,20-25H2,1-6H3/t30-,31+,32-/m0/s1
InChIKeyFOSUGQBRWMDALU-QAXCHELISA-N
XLogP6.80
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 56.80
H-Bond Donors ≤ 50
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide?
The IUPAC name of (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide (CID 11421704) is (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide.
What is the SMILES notation for (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide?
The canonical SMILES for (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide is CC[Si](CC)(CC)C1=CC[C@H](C(=O)N(C)C)O[C@H]([C@H](CCOCc2ccccc2)OCc2ccc(OC)cc2)C1.
What is the InChIKey of (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide?
The InChIKey is FOSUGQBRWMDALU-QAXCHELISA-N. The full InChI is InChI=1S/C33H49NO5Si/c1-7-40(8-2,9-3)29-19-20-31(33(35)34(4)5)39-32(23-29)30(21-22-37-24-26-13-11-10-12-14-26)38-25-27-15-17-28(36-6)18-16-27/h10-19,30-32H,7-9,20-25H2,1-6H3/t30-,31+,32-/m0/s1.
What are the key properties of (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide?
(2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide has a molecular weight of 567.84 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide is sourced from PubChem (CID 11421704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).