[(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate

C25H39NO4 — CID 102400014

IUPAC[(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C1C[C@@H](CCC)O[C@H]([C@H](C)OCc2ccccc2)[C@H]1OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C25H39NO4/c1-8-12-22-15-19(6)23(30-25(27)26(17(2)3)18(4)5)24(29-22)20(7)28-16-21-13-10-9-11-14-21/h9-11,13-14,17-18,20,22-24H,6,8,12,15-16H2,1-5,7H3/t20-,22+,23-,24+/m0/s1
InChIKeyRTINCWAUUMMADR-KELGSRBJSA-N
MW417.59 g/mol
LogP5.73
Rot. Bonds9

About [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate

[(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 102400014) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate
PubChem CID102400014
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name[(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate
SMILESC=C1C[C@@H](CCC)O[C@H]([C@H](C)OCc2ccccc2)[C@H]1OC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C25H39NO4/c1-8-12-22-15-19(6)23(30-25(27)26(17(2)3)18(4)5)24(29-22)20(7)28-16-21-13-10-9-11-14-21/h9-11,13-14,17-18,20,22-24H,6,8,12,15-16H2,1-5,7H3/t20-,22+,23-,24+/m0/s1
InChIKeyRTINCWAUUMMADR-KELGSRBJSA-N
XLogP5.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
3-hydroxy-5-(1-phenylmethoxyethyl)cyclohex-2-en-1-one
CID 144636079
(2S,5S)-2-[(1S)-1-phenylmethoxyethyl]-5-propan-2-yloxolan-3-one
CID 15360166
(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
CID 11364815
[(6R)-4-methylidene-6-(2-phenylmethoxyethyl)oxan-2-yl] acetate
CID 11335263
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
potassium 2-phenylmethoxypropanoylazanide
CID 143775552
benzyl N-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638248
4-(1-phenylmethoxyethyl)benzoic acid
CID 174549407
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
[(Z,4S,5R)-5-hydroxy-4-(2-phenylmethoxyethyl)hept-2-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 102213264

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate (CID 102400014) is [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate is C=C1C[C@@H](CCC)O[C@H]([C@H](C)OCc2ccccc2)[C@H]1OC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is RTINCWAUUMMADR-KELGSRBJSA-N. The full InChI is InChI=1S/C25H39NO4/c1-8-12-22-15-19(6)23(30-25(27)26(17(2)3)18(4)5)24(29-22)20(7)28-16-21-13-10-9-11-14-21/h9-11,13-14,17-18,20,22-24H,6,8,12,15-16H2,1-5,7H3/t20-,22+,23-,24+/m0/s1.
What are the key properties of [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate?
[(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 417.59 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-4-methylidene-2-[(1S)-1-phenylmethoxyethyl]-6-propyloxan-3-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 102400014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).