[4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate

C35H37NO10 — CID 162405218

IUPAC[4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
SMILESCOC(=O)OCC(N=C(c1ccccc1)c1ccccc1)c1ccc(OC(=O)[C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1
InChIInChI=1S/C35H37NO10/c1-33(2)41-21-27-29(44-33)30-35(43-27,46-34(3,4)45-30)31(37)42-25-18-16-22(17-19-25)26(20-40-32(38)39-5)36-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19,26-27,29-30H,20-21H2,1-5H3/t26?,27-,29+,30-,35+/m0/s1
InChIKeyXLCVGXAFLUDCNJ-NSUSCGSASA-N
MW631.68 g/mol
LogP5.35
Rot. Bonds8

About [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate

[4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate (PubChem CID 162405218) has the molecular formula C35H37NO10 and a molecular weight of 631.68 g/mol. Its IUPAC name is [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate.

Molecular Properties

Compound Name[4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
PubChem CID162405218
Molecular FormulaC35H37NO10
Molecular Weight631.68 g/mol
Exact Mass631.24
IUPAC Name[4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
SMILESCOC(=O)OCC(N=C(c1ccccc1)c1ccccc1)c1ccc(OC(=O)[C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1
InChIInChI=1S/C35H37NO10/c1-33(2)41-21-27-29(44-33)30-35(43-27,46-34(3,4)45-30)31(37)42-25-18-16-22(17-19-25)26(20-40-32(38)39-5)36-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19,26-27,29-30H,20-21H2,1-5H3/t26?,27-,29+,30-,35+/m0/s1
InChIKeyXLCVGXAFLUDCNJ-NSUSCGSASA-N
XLogP5.35
TPSA120.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate with MolForge

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Related Compounds

methyl 4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 12719564
(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
CID 101353568
(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboperoxoic acid
CID 101471992
(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
CID 139036159
[(1R,2S,7R,8S)-8-methoxy-4,4,7,13,13-pentamethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71169359
methyl 2-[(3aS,4R,6R,6aS)-4-benzylsulfanyl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
CID 132561975
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(1R)-1-benzyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]-[(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanone
CID 10885965
methyl (3aS,4S,6R,6aS)-4-amino-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10925164
methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate
CID 101488558

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The IUPAC name of [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate (CID 162405218) is [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate.
What is the SMILES notation for [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The canonical SMILES for [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate is COC(=O)OCC(N=C(c1ccccc1)c1ccccc1)c1ccc(OC(=O)[C@@]23O[C@H]4COC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)cc1.
What is the InChIKey of [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The InChIKey is XLCVGXAFLUDCNJ-NSUSCGSASA-N. The full InChI is InChI=1S/C35H37NO10/c1-33(2)41-21-27-29(44-33)30-35(43-27,46-34(3,4)45-30)31(37)42-25-18-16-22(17-19-25)26(20-40-32(38)39-5)36-28(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-19,26-27,29-30H,20-21H2,1-5H3/t26?,27-,29+,30-,35+/m0/s1.
What are the key properties of [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
[4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate has a molecular weight of 631.68 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzhydrylideneamino)-2-methoxycarbonyloxyethyl]phenyl] (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate is sourced from PubChem (CID 162405218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).