benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate

C23H29NO4 — CID 11234457

IUPACbenzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-2-10-21(24-23(26)28-18-20-13-7-4-8-14-20)22(15-9-16-25)27-17-19-11-5-3-6-12-19/h2-8,11-14,21-22,25H,1,9-10,15-18H2,(H,24,26)/t21-,22-/m0/s1
InChIKeySDUVDYFURLNURE-VXKWHMMOSA-N
MW383.49 g/mol
LogP4.22
Rot. Bonds12

About benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate

benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate (PubChem CID 11234457) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
PubChem CID11234457
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namebenzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-2-10-21(24-23(26)28-18-20-13-7-4-8-14-20)22(15-9-16-25)27-17-19-11-5-3-6-12-19/h2-8,11-14,21-22,25H,1,9-10,15-18H2,(H,24,26)/t21-,22-/m0/s1
InChIKeySDUVDYFURLNURE-VXKWHMMOSA-N
XLogP4.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-7-hydroxy-2,2-dimethyl-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)heptanoate
CID 101132172
benzyl N-[(1S,2S)-5-hydroxy-1-(1-methoxy-2-methylprop-1-enoxy)-2-phenylmethoxypentyl]carbamate
CID 102510524
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-[(2S)-3-(2-benzoylhydrazinyl)-1-phenylhex-5-en-2-yl]carbamate
CID 10551237
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate (CID 11234457) is benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate is C=CC[C@H](NC(=O)OCc1ccccc1)[C@H](CCCO)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate?
The InChIKey is SDUVDYFURLNURE-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H29NO4/c1-2-10-21(24-23(26)28-18-20-13-7-4-8-14-20)22(15-9-16-25)27-17-19-11-5-3-6-12-19/h2-8,11-14,21-22,25H,1,9-10,15-18H2,(H,24,26)/t21-,22-/m0/s1.
What are the key properties of benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate?
benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate has a molecular weight of 383.49 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S,5S)-8-hydroxy-5-phenylmethoxyoct-1-en-4-yl]carbamate is sourced from PubChem (CID 11234457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).