tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate

C25H33NO5 — CID 134847062

IUPACtert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO5/c1-5-22(29-17-19-12-8-6-9-13-19)23(30-18-20-14-10-7-11-15-20)21(16-27)26-24(28)31-25(2,3)4/h5-15,21-23,27H,1,16-18H2,2-4H3,(H,26,28)/t21-,22-,23-/m1/s1
InChIKeyWAXUGRNBDVGVLQ-DNVJHFABSA-N
MW427.54 g/mol
LogP4.23
Rot. Bonds11

About tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate

tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate (PubChem CID 134847062) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate
PubChem CID134847062
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Nametert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate
SMILESC=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO5/c1-5-22(29-17-19-12-8-6-9-13-19)23(30-18-20-14-10-7-11-15-20)21(16-27)26-24(28)31-25(2,3)4/h5-15,21-23,27H,1,16-18H2,2-4H3,(H,26,28)/t21-,22-,23-/m1/s1
InChIKeyWAXUGRNBDVGVLQ-DNVJHFABSA-N
XLogP4.23
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate (CID 134847062) is tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate is C=C[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
The InChIKey is WAXUGRNBDVGVLQ-DNVJHFABSA-N. The full InChI is InChI=1S/C25H33NO5/c1-5-22(29-17-19-12-8-6-9-13-19)23(30-18-20-14-10-7-11-15-20)21(16-27)26-24(28)31-25(2,3)4/h5-15,21-23,27H,1,16-18H2,2-4H3,(H,26,28)/t21-,22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate?
tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate has a molecular weight of 427.54 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R,4R)-1-hydroxy-3,4-bis(phenylmethoxy)hex-5-en-2-yl]carbamate is sourced from PubChem (CID 134847062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).