N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide

C19H25NO6 — CID 11199281

IUPACN-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@]2(O)CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H25NO6/c1-11(21)20-13-9-19(22)10-23-17(12-7-5-4-6-8-12)24-16(19)15-14(13)25-18(2,3)26-15/h4-8,13-17,22H,9-10H2,1-3H3,(H,20,21)/t13-,14-,15+,16-,17+,19-/m0/s1
InChIKeyRTPOIBRCGCNEMB-JOSHXOIJSA-N
MW363.41 g/mol
LogP1.26
Rot. Bonds2

About N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide

N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide (PubChem CID 11199281) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
PubChem CID11199281
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC NameN-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@]2(O)CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C19H25NO6/c1-11(21)20-13-9-19(22)10-23-17(12-7-5-4-6-8-12)24-16(19)15-14(13)25-18(2,3)26-15/h4-8,13-17,22H,9-10H2,1-3H3,(H,20,21)/t13-,14-,15+,16-,17+,19-/m0/s1
InChIKeyRTPOIBRCGCNEMB-JOSHXOIJSA-N
XLogP1.26
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide with MolForge

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Related Compounds

N-[(2R,4aR,6S,7S,8R,8aS)-6,8-dihydroxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 928850
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231
(1'R,2'R,6'R,7'R,11'S,12'S,13'S,18'S)-2',6',9',9',18'-pentamethyl-15'-phenylspiro[1,3-dioxolane-2,3'-8,10,14,16,19-pentaoxapentacyclo[11.6.0.01,6.07,11.012,18]nonadecane]
CID 11431396
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methyl-2-phenyl-6-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl] hydrogen carbonate
CID 70626844
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168
(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde
CID 102113579
N-(8-hydroxy-6-methoxy-4a,6,7,8,8a-pentamethyl-2-phenyl-4H-pyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 20612077
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
[(4aR,7S,8R,8aS)-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 3-phenylpropanoate
CID 102411103
N-(8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4914413

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide?
The IUPAC name of N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide (CID 11199281) is N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide.
What is the SMILES notation for N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide?
The canonical SMILES for N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide is CC(=O)N[C@H]1C[C@]2(O)CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide?
The InChIKey is RTPOIBRCGCNEMB-JOSHXOIJSA-N. The full InChI is InChI=1S/C19H25NO6/c1-11(21)20-13-9-19(22)10-23-17(12-7-5-4-6-8-12)24-16(19)15-14(13)25-18(2,3)26-15/h4-8,13-17,22H,9-10H2,1-3H3,(H,20,21)/t13-,14-,15+,16-,17+,19-/m0/s1.
What are the key properties of N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide?
N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide has a molecular weight of 363.41 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6S,7S,9S,12R)-9-hydroxy-4,4-dimethyl-12-phenyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]acetamide is sourced from PubChem (CID 11199281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).