benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate

C83H72O15 — CID 134850611

IUPACbenzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate
SMILESO=C1OCC(O)[C@@H](C(OCc2ccccc2)C(OCc2ccccc2)C(=O)OCc2ccccc2)OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2-c2c1cc(OCc1ccccc1)c(OCc1ccccc1)c2OCc1ccccc1
InChIInChI=1S/C83H72O15/c84-69-57-97-81(85)67-46-70(88-48-58-28-10-1-11-29-58)75(90-50-60-32-14-3-15-33-60)77(92-52-62-36-18-5-19-37-62)72(67)73-68(47-71(89-49-59-30-12-2-13-31-59)76(91-51-61-34-16-4-17-35-61)78(73)93-53-63-38-20-6-21-39-63)82(86)98-74(69)79(94-54-64-40-22-7-23-41-64)80(95-55-65-42-24-8-25-43-65)83(87)96-56-66-44-26-9-27-45-66/h1-47,69,74,79-80,84H,48-57H2/t69?,74-,79?,80?/m0/s1
InChIKeyKCPGJNKLRMLQTA-GWLZHELUSA-N
MW1309.47 g/mol
LogP15.80
Rot. Bonds29

About benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate

benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate (PubChem CID 134850611) has the molecular formula C83H72O15 and a molecular weight of 1309.47 g/mol. Its IUPAC name is benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate.

Molecular Properties

Compound Namebenzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate
PubChem CID134850611
Molecular FormulaC83H72O15
Molecular Weight1309.47 g/mol
Exact Mass1308.49
IUPAC Namebenzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate
SMILESO=C1OCC(O)[C@@H](C(OCc2ccccc2)C(OCc2ccccc2)C(=O)OCc2ccccc2)OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2-c2c1cc(OCc1ccccc1)c(OCc1ccccc1)c2OCc1ccccc1
InChIInChI=1S/C83H72O15/c84-69-57-97-81(85)67-46-70(88-48-58-28-10-1-11-29-58)75(90-50-60-32-14-3-15-33-60)77(92-52-62-36-18-5-19-37-62)72(67)73-68(47-71(89-49-59-30-12-2-13-31-59)76(91-51-61-34-16-4-17-35-61)78(73)93-53-63-38-20-6-21-39-63)82(86)98-74(69)79(94-54-64-40-22-7-23-41-64)80(95-55-65-42-24-8-25-43-65)83(87)96-56-66-44-26-9-27-45-66/h1-47,69,74,79-80,84H,48-57H2/t69?,74-,79?,80?/m0/s1
InChIKeyKCPGJNKLRMLQTA-GWLZHELUSA-N
XLogP15.80
TPSA172.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.47
LogP ≤ 515.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate with MolForge

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Related Compounds

(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
CID 56927572
3,5,17,19-tetrakis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)-18-phenylmethoxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
CID 73058409
(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
CID 149116127
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191
methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate
CID 10505291
(3S,4R,5S)-5-[(2S)-oxiran-2-yl]-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-one
CID 102478567
4-hydroxy-5-methyl-6-phenylmethoxy-3H-2-benzofuran-1-one
CID 163961951
2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
CID 159183285
(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
CID 162399327
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate?
The IUPAC name of benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate (CID 134850611) is benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate.
What is the SMILES notation for benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate?
The canonical SMILES for benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate is O=C1OCC(O)[C@@H](C(OCc2ccccc2)C(OCc2ccccc2)C(=O)OCc2ccccc2)OC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2-c2c1cc(OCc1ccccc1)c(OCc1ccccc1)c2OCc1ccccc1.
What is the InChIKey of benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate?
The InChIKey is KCPGJNKLRMLQTA-GWLZHELUSA-N. The full InChI is InChI=1S/C83H72O15/c84-69-57-97-81(85)67-46-70(88-48-58-28-10-1-11-29-58)75(90-50-60-32-14-3-15-33-60)77(92-52-62-36-18-5-19-37-62)72(67)73-68(47-71(89-49-59-30-12-2-13-31-59)76(91-51-61-34-16-4-17-35-61)78(73)93-53-63-38-20-6-21-39-63)82(86)98-74(69)79(94-54-64-40-22-7-23-41-64)80(95-55-65-42-24-8-25-43-65)83(87)96-56-66-44-26-9-27-45-66/h1-47,69,74,79-80,84H,48-57H2/t69?,74-,79?,80?/m0/s1.
What are the key properties of benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate?
benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate has a molecular weight of 1309.47 g/mol, XLogP of 15.80, 29 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(10R)-11-hydroxy-8,14-dioxo-3,4,5,17,18,19-hexakis(phenylmethoxy)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(phenylmethoxy)propanoate is sourced from PubChem (CID 134850611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).