tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

C24H43NO10 — CID 129132525

IUPACtert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
SMILESCCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C24H43NO10/c1-7-8-27-9-10-28-11-12-29-13-14-30-15-24-16-31-20(34-24)17(25-21(26)35-22(2,3)4)18-19(24)33-23(5,6)32-18/h17-20H,7-16H2,1-6H3,(H,25,26)/t17-,18-,19-,20+,24+/m1/s1
InChIKeyAKKJXWMYZWJMQO-WRVPFMQZSA-N
MW505.61 g/mol
LogP2.00
Rot. Bonds14

About tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate

tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (PubChem CID 129132525) has the molecular formula C24H43NO10 and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
PubChem CID129132525
Molecular FormulaC24H43NO10
Molecular Weight505.61 g/mol
Exact Mass505.29
IUPAC Nametert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
SMILESCCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C24H43NO10/c1-7-8-27-9-10-28-11-12-29-13-14-30-15-24-16-31-20(34-24)17(25-21(26)35-22(2,3)4)18-19(24)33-23(5,6)32-18/h17-20H,7-16H2,1-6H3,(H,25,26)/t17-,18-,19-,20+,24+/m1/s1
InChIKeyAKKJXWMYZWJMQO-WRVPFMQZSA-N
XLogP2.00
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2R,6R,7R,8S)-1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 118520805
S-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] ethanethioate
CID 118510989
2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 118510852
tert-butyl N-[1-[[1-[2-[2-[2-[2-[2-[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]carbamate
CID 146200912
4-[[(2R,6R,7R)-4,4-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]amino]butanoic acid
CID 166975558
tert-butyl N-[1-[2-[2-[2-[2-[4-[[2-[[1-[2-[2-[2-[2-[(4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-3-[[1-[2-[2-[2-[2-[(6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-(4-phenylmethoxybutanoylamino)propoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate
CID 123172996
N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide
CID 174026611
2-[2-[2-[2-[[(1S,2R,6R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 129015442
tert-butyl N-[(1S,2R,6R,8R,9R,10S)-10-(azidomethyl)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-9-yl]carbamate
CID 71653958
tert-butyl N-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]methyl]carbamate
CID 121483391
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-[2-[2-[2-[2-(1-hydroxyethylsulfanyl)ethoxy]ethoxy]ethoxy]ethoxymethyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 155274350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate (CID 129132525) is tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is CCCOCCOCCOCCOC[C@@]12CO[C@@H](O1)[C@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
The InChIKey is AKKJXWMYZWJMQO-WRVPFMQZSA-N. The full InChI is InChI=1S/C24H43NO10/c1-7-8-27-9-10-28-11-12-29-13-14-30-15-24-16-31-20(34-24)17(25-21(26)35-22(2,3)4)18-19(24)33-23(5,6)32-18/h17-20H,7-16H2,1-6H3,(H,25,26)/t17-,18-,19-,20+,24+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate?
tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate has a molecular weight of 505.61 g/mol, XLogP of 2.00, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,6R,7R,8S)-4,4-dimethyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]carbamate is sourced from PubChem (CID 129132525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).