benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate

C31H37NO6 — CID 102354629

IUPACbenzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate
SMILESO=C(NCCCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C31H37NO6/c33-30-28(35-18-10-17-32-31(34)38-23-26-15-8-3-9-16-26)19-27(36-21-24-11-4-1-5-12-24)20-29(30)37-22-25-13-6-2-7-14-25/h1-9,11-16,27-30,33H,10,17-23H2,(H,32,34)/t27-,28+,29+,30-/m0/s1
InChIKeyRSAPOBVWVOFOGI-KJHMZRPRSA-N
MW519.64 g/mol
LogP5.01
Rot. Bonds13

About benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate

benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate (PubChem CID 102354629) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate
PubChem CID102354629
Molecular FormulaC31H37NO6
Molecular Weight519.64 g/mol
Exact Mass519.26
IUPAC Namebenzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate
SMILESO=C(NCCCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C31H37NO6/c33-30-28(35-18-10-17-32-31(34)38-23-26-15-8-3-9-16-26)19-27(36-21-24-11-4-1-5-12-24)20-29(30)37-22-25-13-6-2-7-14-25/h1-9,11-16,27-30,33H,10,17-23H2,(H,32,34)/t27-,28+,29+,30-/m0/s1
InChIKeyRSAPOBVWVOFOGI-KJHMZRPRSA-N
XLogP5.01
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate with MolForge

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Related Compounds

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CID 67828631
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(1R,3S,5S)-3,5-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 91005929
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-[2-(3-phenylmethoxyazetidin-1-yl)ethyl]carbamate
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benzyl N-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamate
CID 10558128
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 11378127
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
CID 175930994
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate?
The IUPAC name of benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate (CID 102354629) is benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate is O=C(NCCCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate?
The InChIKey is RSAPOBVWVOFOGI-KJHMZRPRSA-N. The full InChI is InChI=1S/C31H37NO6/c33-30-28(35-18-10-17-32-31(34)38-23-26-15-8-3-9-16-26)19-27(36-21-24-11-4-1-5-12-24)20-29(30)37-22-25-13-6-2-7-14-25/h1-9,11-16,27-30,33H,10,17-23H2,(H,32,34)/t27-,28+,29+,30-/m0/s1.
What are the key properties of benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate?
benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(1R,2S,3R,5S)-2-hydroxy-3,5-bis(phenylmethoxy)cyclohexyl]oxypropyl]carbamate is sourced from PubChem (CID 102354629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).