[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate

C31H33NO6 — CID 102157033

IUPAC[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](OCc1ccccc1)[C@H]1C[C@H](ON1Cc1ccccc1)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C31H33NO6/c1-31(2)36-28-26(34-20-22-14-8-4-9-15-22)24-18-25(38-32(24)19-21-12-6-3-7-13-21)27(29(28)37-31)35-30(33)23-16-10-5-11-17-23/h3-17,24-29H,18-20H2,1-2H3/t24-,25+,26-,27-,28+,29+/m1/s1
InChIKeyTZGKLWZGZWMWKI-HOQNYSLDSA-N
MW515.61 g/mol
LogP4.91
Rot. Bonds7

About [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate

[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate (PubChem CID 102157033) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
PubChem CID102157033
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@H](OCc1ccccc1)[C@H]1C[C@H](ON1Cc1ccccc1)[C@H]2OC(=O)c1ccccc1
InChIInChI=1S/C31H33NO6/c1-31(2)36-28-26(34-20-22-14-8-4-9-15-22)24-18-25(38-32(24)19-21-12-6-3-7-13-21)27(29(28)37-31)35-30(33)23-16-10-5-11-17-23/h3-17,24-29H,18-20H2,1-2H3/t24-,25+,26-,27-,28+,29+/m1/s1
InChIKeyTZGKLWZGZWMWKI-HOQNYSLDSA-N
XLogP4.91
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate with MolForge

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Related Compounds

(1S,2R,3S,7S,8R,9R)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-ol
CID 102157043
(1S,2R,6S,7S,8R)-10-benzyl-4,4-dimethyl-3,5,9-trioxa-10-azatricyclo[6.2.1.02,6]undecan-7-ol
CID 139206220
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(3aR,4S,6R,7R,7aR)-5-benzyl-2,2,6-trimethyl-4-(methylcarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] benzoate
CID 118461036
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methyl benzoate
CID 23243472

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate?
The IUPAC name of [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate (CID 102157033) is [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate.
What is the SMILES notation for [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate?
The canonical SMILES for [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate is CC1(C)O[C@@H]2[C@@H](O1)[C@H](OCc1ccccc1)[C@H]1C[C@H](ON1Cc1ccccc1)[C@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate?
The InChIKey is TZGKLWZGZWMWKI-HOQNYSLDSA-N. The full InChI is InChI=1S/C31H33NO6/c1-31(2)36-28-26(34-20-22-14-8-4-9-15-22)24-18-25(38-32(24)19-21-12-6-3-7-13-21)27(29(28)37-31)35-30(33)23-16-10-5-11-17-23/h3-17,24-29H,18-20H2,1-2H3/t24-,25+,26-,27-,28+,29+/m1/s1.
What are the key properties of [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate?
[(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate has a molecular weight of 515.61 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,7R,8S,9S)-11-benzyl-5,5-dimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecan-8-yl] benzoate is sourced from PubChem (CID 102157033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).