tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate

C21H43NO10 — CID 57385689

IUPACtert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate
SMILESCCOCO[C@H]([C@@H](OCOCC)[C@@H](CCO)OCOCC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H43NO10/c1-7-26-13-29-17(10-11-23)19(31-15-28-9-3)18(30-14-27-8-2)16(12-24)22-20(25)32-21(4,5)6/h16-19,23-24H,7-15H2,1-6H3,(H,22,25)/t16-,17+,18-,19-/m0/s1
InChIKeyUKLIODJGUOXSGU-RDGPPVDQSA-N
MW469.57 g/mol
LogP1.39
Rot. Bonds19

About tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate

tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate (PubChem CID 57385689) has the molecular formula C21H43NO10 and a molecular weight of 469.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate
PubChem CID57385689
Molecular FormulaC21H43NO10
Molecular Weight469.57 g/mol
Exact Mass469.29
IUPAC Nametert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate
SMILESCCOCO[C@H]([C@@H](OCOCC)[C@@H](CCO)OCOCC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H43NO10/c1-7-26-13-29-17(10-11-23)19(31-15-28-9-3)18(30-14-27-8-2)16(12-24)22-20(25)32-21(4,5)6/h16-19,23-24H,7-15H2,1-6H3,(H,22,25)/t16-,17+,18-,19-/m0/s1
InChIKeyUKLIODJGUOXSGU-RDGPPVDQSA-N
XLogP1.39
TPSA134.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S)-1-hydroxy-3-(2-methoxyethoxymethoxy)pentan-2-yl]carbamate
CID 15458662
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
tert-butyl N-[(2S,3S)-2-hydroxyheptan-3-yl]carbamate
CID 23243729
(3S,4R)-4-(2-methoxyethoxymethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 11131463
tert-butyl N-(4-fluoro-1-hydroxy-3-methylbutan-2-yl)carbamate
CID 130004044
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
(3R,4S)-5-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118054348
tert-butyl N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 87666537
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate (CID 57385689) is tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate is CCOCO[C@H]([C@@H](OCOCC)[C@@H](CCO)OCOCC)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate?
The InChIKey is UKLIODJGUOXSGU-RDGPPVDQSA-N. The full InChI is InChI=1S/C21H43NO10/c1-7-26-13-29-17(10-11-23)19(31-15-28-9-3)18(30-14-27-8-2)16(12-24)22-20(25)32-21(4,5)6/h16-19,23-24H,7-15H2,1-6H3,(H,22,25)/t16-,17+,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate has a molecular weight of 469.57 g/mol, XLogP of 1.39, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4S,5R)-3,4,5-tris(ethoxymethoxy)-1,7-dihydroxyheptan-2-yl]carbamate is sourced from PubChem (CID 57385689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).