6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate

C26H39NO8 — CID 16657032

IUPAC6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCCCCCOC[C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1
InChIInChI=1S/C26H39NO8/c1-18-10-12-19(13-11-18)27-23(28)30-15-9-7-6-8-14-29-17-26-22(34-25(4,5)35-26)21-20(32-26)16-31-24(2,3)33-21/h10-13,20-22H,6-9,14-17H2,1-5H3,(H,27,28)/t20-,21+,22-,26-/m0/s1
InChIKeyJUXCFGJEOONGAC-MSZDEVHKSA-N
MW493.60 g/mol
LogP4.52
Rot. Bonds10

About 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate

6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate (PubChem CID 16657032) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate
PubChem CID16657032
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCCCCCOC[C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1
InChIInChI=1S/C26H39NO8/c1-18-10-12-19(13-11-18)27-23(28)30-15-9-7-6-8-14-29-17-26-22(34-25(4,5)35-26)21-20(32-26)16-31-24(2,3)33-21/h10-13,20-22H,6-9,14-17H2,1-5H3,(H,27,28)/t20-,21+,22-,26-/m0/s1
InChIKeyJUXCFGJEOONGAC-MSZDEVHKSA-N
XLogP4.52
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate with MolForge

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Related Compounds

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4,4,4-trifluoro-3-oxobutanoate
CID 11429428
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 10349136
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(piperidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 10076951
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 68960974
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 10392536
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(3-pyrrolidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-phenylcarbamate
CID 10030717
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
CID 11757893
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate
CID 10324905
benzyl N-[[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 58649066
benzyl N-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 78426760

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate?
The IUPAC name of 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate (CID 16657032) is 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate.
What is the SMILES notation for 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate?
The canonical SMILES for 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCCCCCCOC[C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1.
What is the InChIKey of 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate?
The InChIKey is JUXCFGJEOONGAC-MSZDEVHKSA-N. The full InChI is InChI=1S/C26H39NO8/c1-18-10-12-19(13-11-18)27-23(28)30-15-9-7-6-8-14-29-17-26-22(34-25(4,5)35-26)21-20(32-26)16-31-24(2,3)33-21/h10-13,20-22H,6-9,14-17H2,1-5H3,(H,27,28)/t20-,21+,22-,26-/m0/s1.
What are the key properties of 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate?
6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate has a molecular weight of 493.60 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methoxy]hexyl N-(4-methylphenyl)carbamate is sourced from PubChem (CID 16657032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).