[(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate

C36H39NO10 — CID 10841897

IUPAC[(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate
SMILESCOc1ccc(COC2O[C@@H]3C(OC(C)=O)[C@@H](OCc4ccccc4)[C@@](NC(C)=O)([C@@H]2OCc2ccccc2)[C@@H]2CC(=O)O[C@@H]32)cc1
InChIInChI=1S/C36H39NO10/c1-22(38)37-36-28-18-29(40)46-30(28)31(32(45-23(2)39)33(36)42-19-24-10-6-4-7-11-24)47-35(34(36)43-20-25-12-8-5-9-13-25)44-21-26-14-16-27(41-3)17-15-26/h4-17,28,30-35H,18-21H2,1-3H3,(H,37,38)/t28-,30-,31+,32?,33-,34-,35?,36-/m1/s1
InChIKeyRTLKGSVIUWOBBP-SJKKAIKASA-N
MW645.71 g/mol
LogP3.86
Rot. Bonds12

About [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate

[(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate (PubChem CID 10841897) has the molecular formula C36H39NO10 and a molecular weight of 645.71 g/mol. Its IUPAC name is [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate
PubChem CID10841897
Molecular FormulaC36H39NO10
Molecular Weight645.71 g/mol
Exact Mass645.26
IUPAC Name[(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate
SMILESCOc1ccc(COC2O[C@@H]3C(OC(C)=O)[C@@H](OCc4ccccc4)[C@@](NC(C)=O)([C@@H]2OCc2ccccc2)[C@@H]2CC(=O)O[C@@H]32)cc1
InChIInChI=1S/C36H39NO10/c1-22(38)37-36-28-18-29(40)46-30(28)31(32(45-23(2)39)33(36)42-19-24-10-6-4-7-11-24)47-35(34(36)43-20-25-12-8-5-9-13-25)44-21-26-14-16-27(41-3)17-15-26/h4-17,28,30-35H,18-21H2,1-3H3,(H,37,38)/t28-,30-,31+,32?,33-,34-,35?,36-/m1/s1
InChIKeyRTLKGSVIUWOBBP-SJKKAIKASA-N
XLogP3.86
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate with MolForge

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Related Compounds

N-[(1S,6R,7S,8S,10S)-4-(hydroxymethyl)-8-[(4-methoxyphenyl)methoxy]-7,10-bis(phenylmethoxy)-3,9-dioxatricyclo[4.3.1.02,4]decan-6-yl]acetamide
CID 10745720
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 102063357
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
[(3S,4R,5R,6S)-5-hydroxy-2-methoxy-4-[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl] acetate
CID 21307890
[(2R,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 15409218
[(2R,3S,4S,5S,6R)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 124801836
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
[(2R,3R,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] acetate
CID 14238633
(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate?
The IUPAC name of [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate (CID 10841897) is [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate.
What is the SMILES notation for [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate?
The canonical SMILES for [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate is COc1ccc(COC2O[C@@H]3C(OC(C)=O)[C@@H](OCc4ccccc4)[C@@](NC(C)=O)([C@@H]2OCc2ccccc2)[C@@H]2CC(=O)O[C@@H]32)cc1.
What is the InChIKey of [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate?
The InChIKey is RTLKGSVIUWOBBP-SJKKAIKASA-N. The full InChI is InChI=1S/C36H39NO10/c1-22(38)37-36-28-18-29(40)46-30(28)31(32(45-23(2)39)33(36)42-19-24-10-6-4-7-11-24)47-35(34(36)43-20-25-12-8-5-9-13-25)44-21-26-14-16-27(41-3)17-15-26/h4-17,28,30-35H,18-21H2,1-3H3,(H,37,38)/t28-,30-,31+,32?,33-,34-,35?,36-/m1/s1.
What are the key properties of [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate?
[(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate has a molecular weight of 645.71 g/mol, XLogP of 3.86, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R,8S,12S)-7-acetamido-9-[(4-methoxyphenyl)methoxy]-4-oxo-8,12-bis(phenylmethoxy)-3,10-dioxatricyclo[5.3.2.02,6]dodecan-11-yl] acetate is sourced from PubChem (CID 10841897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).