tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate

C21H31NO6 — CID 121460470

IUPACtert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCC[C@H](O)[C@H]1Oc1ccccc1
InChIInChI=1S/C21H31NO6/c1-14-18(27-15-10-6-5-7-11-15)17(23)13-9-8-12-16(19(24)26-14)22-20(25)28-21(2,3)4/h5-7,10-11,14,16-18,23H,8-9,12-13H2,1-4H3,(H,22,25)/t14-,16-,17-,18-/m0/s1
InChIKeyITFYRACUSQPOLE-DKIMLUQUSA-N
MW393.48 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate

tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate (PubChem CID 121460470) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
PubChem CID121460470
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate
SMILESC[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCC[C@H](O)[C@H]1Oc1ccccc1
InChIInChI=1S/C21H31NO6/c1-14-18(27-15-10-6-5-7-11-15)17(23)13-9-8-12-16(19(24)26-14)22-20(25)28-21(2,3)4/h5-7,10-11,14,16-18,23H,8-9,12-13H2,1-4H3,(H,22,25)/t14-,16-,17-,18-/m0/s1
InChIKeyITFYRACUSQPOLE-DKIMLUQUSA-N
XLogP3.19
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[7-(2-bromoethyl)-9-methyl-2-oxo-8-phenoxyoxonan-3-yl]carbamate
CID 123139665
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxyoxonan-3-yl)carbamate
CID 123955351
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl N-[(3S,7S,8R,9S)-8-benzyl-9-methyl-2-oxo-7-propyloxonan-3-yl]carbamate
CID 118501808
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-(8-butyl-9-methyl-2-oxo-7-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123976019
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-[[4-(trifluoromethoxy)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501822
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]carbamate;4-fluorophenol
CID 145346526
tert-butyl N-[8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamate
CID 123731761
tert-butyl N-[9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 123502531
tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123847637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate (CID 121460470) is tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate is C[C@@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCC[C@H](O)[C@H]1Oc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate?
The InChIKey is ITFYRACUSQPOLE-DKIMLUQUSA-N. The full InChI is InChI=1S/C21H31NO6/c1-14-18(27-15-10-6-5-7-11-15)17(23)13-9-8-12-16(19(24)26-14)22-20(25)28-21(2,3)4/h5-7,10-11,14,16-18,23H,8-9,12-13H2,1-4H3,(H,22,25)/t14-,16-,17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate?
tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,8S,9R,10S)-8-hydroxy-10-methyl-2-oxo-9-phenoxyoxecan-3-yl]carbamate is sourced from PubChem (CID 121460470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).