methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate

C47H47ClNO10+ — CID 170902905

IUPACmethyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate
SMILESCOC(=O)c1ccccc1C1=C2CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2cc(OCc3ccc(OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c(Cl)cc21
InChIInChI=1S/C47H47ClNO10/c1-47(2)33-14-7-8-15-35(33)49(3)39(47)21-18-27-10-9-13-31-40(29-11-5-6-12-30(29)45(54)55-4)32-22-34(48)37(23-36(32)58-44(27)31)56-25-26-16-19-28(20-17-26)57-46-43(53)42(52)41(51)38(24-50)59-46/h5-8,11-12,14-23,38,41-43,46,50-53H,9-10,13,24-25H2,1-4H3/q+1/b21-18+/t38-,41+,42+,43-,46?/m1/s1
InChIKeyQGZVVIYMMAKVFF-ZWBIDVOBSA-N
MW821.34 g/mol
LogP6.78
Rot. Bonds10

About methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate

methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate (PubChem CID 170902905) has the molecular formula C47H47ClNO10+ and a molecular weight of 821.34 g/mol. Its IUPAC name is methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate
PubChem CID170902905
Molecular FormulaC47H47ClNO10+
Molecular Weight821.34 g/mol
Exact Mass820.29
IUPAC Namemethyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate
SMILESCOC(=O)c1ccccc1C1=C2CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2cc(OCc3ccc(OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c(Cl)cc21
InChIInChI=1S/C47H47ClNO10/c1-47(2)33-14-7-8-15-35(33)49(3)39(47)21-18-27-10-9-13-31-40(29-11-5-6-12-30(29)45(54)55-4)32-22-34(48)37(23-36(32)58-44(27)31)56-25-26-16-19-28(20-17-26)57-46-43(53)42(52)41(51)38(24-50)59-46/h5-8,11-12,14-23,38,41-43,46,50-53H,9-10,13,24-25H2,1-4H3/q+1/b21-18+/t38-,41+,42+,43-,46?/m1/s1
InChIKeyQGZVVIYMMAKVFF-ZWBIDVOBSA-N
XLogP6.78
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.34
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate?
The IUPAC name of methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate (CID 170902905) is methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate.
What is the SMILES notation for methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate?
The canonical SMILES for methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate is COC(=O)c1ccccc1C1=C2CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Oc2cc(OCc3ccc(OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)c(Cl)cc21.
What is the InChIKey of methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate?
The InChIKey is QGZVVIYMMAKVFF-ZWBIDVOBSA-N. The full InChI is InChI=1S/C47H47ClNO10/c1-47(2)33-14-7-8-15-35(33)49(3)39(47)21-18-27-10-9-13-31-40(29-11-5-6-12-30(29)45(54)55-4)32-22-34(48)37(23-36(32)58-44(27)31)56-25-26-16-19-28(20-17-26)57-46-43(53)42(52)41(51)38(24-50)59-46/h5-8,11-12,14-23,38,41-43,46,50-53H,9-10,13,24-25H2,1-4H3/q+1/b21-18+/t38-,41+,42+,43-,46?/m1/s1.
What are the key properties of methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate?
methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate has a molecular weight of 821.34 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-6-[[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2,3-dihydro-1H-xanthen-9-yl]benzoate is sourced from PubChem (CID 170902905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).