[(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate

C23H37NO4 — CID 102213264

IUPAC[(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
SMILESCC[C@@H](O)[C@H](/C=C(/C)OC(=O)N(C(C)C)C(C)C)CCOCc1ccccc1
InChIInChI=1S/C23H37NO4/c1-7-22(25)21(13-14-27-16-20-11-9-8-10-12-20)15-19(6)28-23(26)24(17(2)3)18(4)5/h8-12,15,17-18,21-22,25H,7,13-14,16H2,1-6H3/b19-15-/t21-,22+/m0/s1
InChIKeyOVTDZMAXPQZEJQ-SVLMMEPOSA-N
MW391.55 g/mol
LogP5.14
Rot. Bonds11

About [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate

[(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 102213264) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
PubChem CID102213264
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name[(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
SMILESCC[C@@H](O)[C@H](/C=C(/C)OC(=O)N(C(C)C)C(C)C)CCOCc1ccccc1
InChIInChI=1S/C23H37NO4/c1-7-22(25)21(13-14-27-16-20-11-9-8-10-12-20)15-19(6)28-23(26)24(17(2)3)18(4)5/h8-12,15,17-18,21-22,25H,7,13-14,16H2,1-6H3/b19-15-/t21-,22+/m0/s1
InChIKeyOVTDZMAXPQZEJQ-SVLMMEPOSA-N
XLogP5.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-phenylmethoxyhexane-3,4-diol
CID 165032455
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
(E)-6-phenylmethoxy-N,N-di(propan-2-yl)hex-3-enamide
CID 134838858
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
(2S)-2-hydroxy-4-phenylmethoxybutanoic acid
CID 15282429
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
(2S,3R)-2-methyl-5-phenylmethoxypentane-1,3-diol
CID 13113147
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
2-hydroxy-4-phenylmethoxybutanal
CID 130035859

Frequently Asked Questions

What is the IUPAC name of [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate (CID 102213264) is [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate is CC[C@@H](O)[C@H](/C=C(/C)OC(=O)N(C(C)C)C(C)C)CCOCc1ccccc1.
What is the InChIKey of [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is OVTDZMAXPQZEJQ-SVLMMEPOSA-N. The full InChI is InChI=1S/C23H37NO4/c1-7-22(25)21(13-14-27-16-20-11-9-8-10-12-20)15-19(6)28-23(26)24(17(2)3)18(4)5/h8-12,15,17-18,21-22,25H,7,13-14,16H2,1-6H3/b19-15-/t21-,22+/m0/s1.
What are the key properties of [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate?
[(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 391.55 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 102213264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).