N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide

C21H29NO7 — CID 18804201

IUPACN-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COCCNC(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H29NO7/c1-20(2)26-15-14(25-19-17(16(15)27-20)28-21(3,4)29-19)12-24-11-10-22-18(23)13-8-6-5-7-9-13/h5-9,14-17,19H,10-12H2,1-4H3,(H,22,23)/t14-,15+,16+,17-,19-/m1/s1
InChIKeyXLGGBZSLDANENR-DIKXUDHVSA-N
MW407.46 g/mol
LogP1.83
Rot. Bonds6

About N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide

N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide (PubChem CID 18804201) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
PubChem CID18804201
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC NameN-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](COCCNC(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C21H29NO7/c1-20(2)26-15-14(25-19-17(16(15)27-20)28-21(3,4)29-19)12-24-11-10-22-18(23)13-8-6-5-7-9-13/h5-9,14-17,19H,10-12H2,1-4H3,(H,22,23)/t14-,15+,16+,17-,19-/m1/s1
InChIKeyXLGGBZSLDANENR-DIKXUDHVSA-N
XLogP1.83
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide with MolForge

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Related Compounds

N-[3-benzamido-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl]benzamide
CID 76318036
N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]benzamide
CID 137439858
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzamide
CID 155550948
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]benzamide
CID 16103135
N-(1,4-dioxaspiro[4.5]decan-2-ylmethyl)-3,4-difluorobenzamide
CID 18583794
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-4-methylbenzamide
CID 23727201
N-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-phenylbenzamide
CID 25267852
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethoxy]oxan-2-yl]methyl acetate
CID 57327697
2-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,2-benzoselenazol-3-one
CID 57327765
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-(3-oxo-1,2-benzoselenazol-2-yl)butanoylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57327912
BzNH(-3d)Gal(b1-4)GlcNAc
CID 118714730
BzNH(-3d)Gal(b1-4)b-GlcNAc
CID 72199541

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide?
The IUPAC name of N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide (CID 18804201) is N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide is CC1(C)O[C@H]2[C@@H](O1)[C@@H](COCCNC(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide?
The InChIKey is XLGGBZSLDANENR-DIKXUDHVSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2)26-15-14(25-19-17(16(15)27-20)28-21(3,4)29-19)12-24-11-10-22-18(23)13-8-6-5-7-9-13/h5-9,14-17,19H,10-12H2,1-4H3,(H,22,23)/t14-,15+,16+,17-,19-/m1/s1.
What are the key properties of N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide?
N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide has a molecular weight of 407.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]ethyl]benzamide is sourced from PubChem (CID 18804201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).