benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate

C17H23NO6 — CID 134920442

IUPACbenzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2
InChIInChI=1S/C17H23NO6/c1-12(19)14(17-22-9-8-16(2,24-17)11-23-17)18-15(20)21-10-13-6-4-3-5-7-13/h3-7,12,14,19H,8-11H2,1-2H3,(H,18,20)
InChIKeySRTVHUNHQUKJPN-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.54
Rot. Bonds5

About benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate

benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (PubChem CID 134920442) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
PubChem CID134920442
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namebenzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(O)C(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2
InChIInChI=1S/C17H23NO6/c1-12(19)14(17-22-9-8-16(2,24-17)11-23-17)18-15(20)21-10-13-6-4-3-5-7-13/h3-7,12,14,19H,8-11H2,1-2H3,(H,18,20)
InChIKeySRTVHUNHQUKJPN-UHFFFAOYSA-N
XLogP1.54
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate with MolForge

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Related Compounds

benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
CID 44601725
(R)-(+)-3-Benzyloxy-2-(Boc-amino)-1-propanol
CID 11065873
tert-butyl N-(3-(benzyloxy)-2-hydroxypropyl)carbamate
CID 66675893
(2R,3R)-4-(Benzyloxy)-3-(Boc-amino)-1,1,1-trifluorobutan-2-ol
CID 11035466
Benzyl (S)-(1,3-dihydroxy-3-methylbutan-2-yl)carbamate
CID 10706031
2-{[(Benzyloxy)carbonyl]amino}-2-Deoxy-Beta-D-Glucopyranose
CID 13474484
tert-butyl N-[(2R,3S)-2-(2-fluorophenyl)-5-hydroxyoxan-3-yl]carbamate
CID 134954043
benzyl N-[[(2S,3S,5S)-4,4-difluoro-3,5-dihydroxy-5-methyloxolan-2-yl]methyl]carbamate
CID 135016696
tert-butyl N-[(2R,3R)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamate
CID 178342629

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (CID 134920442) is benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is CC(O)C(NC(=O)OCc1ccccc1)C12OCCC(C)(CO1)O2.
What is the InChIKey of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The InChIKey is SRTVHUNHQUKJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-12(19)14(17-22-9-8-16(2,24-17)11-23-17)18-15(20)21-10-13-6-4-3-5-7-13/h3-7,12,14,19H,8-11H2,1-2H3,(H,18,20).
What are the key properties of benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate has a molecular weight of 337.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 134920442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).