acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate

C43H29ClO13 — CID 11564045

IUPACacetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESCC(=O)OCOC(=O)c1cccc2c1C(=O)OC21c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(C34OOC(C)(c5ccccc53)c3ccccc34)cc21
InChIInChI=1S/C43H29ClO13/c1-21(45)50-20-51-39(48)24-10-9-15-29-38(24)40(49)55-42(29)30-16-31(43-27-13-7-5-11-25(27)41(4,56-57-43)26-12-6-8-14-28(26)43)34(52-22(2)46)18-35(30)54-36-19-37(53-23(3)47)33(44)17-32(36)42/h5-19H,20H2,1-4H3
InChIKeyJQPFOBSXPBHZPE-UHFFFAOYSA-N
MW789.14 g/mol
LogP7.27
Rot. Bonds6

About acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate

acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (PubChem CID 11564045) has the molecular formula C43H29ClO13 and a molecular weight of 789.14 g/mol. Its IUPAC name is acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
PubChem CID11564045
Molecular FormulaC43H29ClO13
Molecular Weight789.14 g/mol
Exact Mass788.13
IUPAC Nameacetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESCC(=O)OCOC(=O)c1cccc2c1C(=O)OC21c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(C34OOC(C)(c5ccccc53)c3ccccc34)cc21
InChIInChI=1S/C43H29ClO13/c1-21(45)50-20-51-39(48)24-10-9-15-29-38(24)40(49)55-42(29)30-16-31(43-27-13-7-5-11-25(27)41(4,56-57-43)26-12-6-8-14-28(26)43)34(52-22(2)46)18-35(30)54-36-19-37(53-23(3)47)33(44)17-32(36)42/h5-19H,20H2,1-4H3
InChIKeyJQPFOBSXPBHZPE-UHFFFAOYSA-N
XLogP7.27
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.14
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The IUPAC name of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (CID 11564045) is acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.
What is the SMILES notation for acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The canonical SMILES for acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is CC(=O)OCOC(=O)c1cccc2c1C(=O)OC21c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(C34OOC(C)(c5ccccc53)c3ccccc34)cc21.
What is the InChIKey of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The InChIKey is JQPFOBSXPBHZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29ClO13/c1-21(45)50-20-51-39(48)24-10-9-15-29-38(24)40(49)55-42(29)30-16-31(43-27-13-7-5-11-25(27)41(4,56-57-43)26-12-6-8-14-28(26)43)34(52-22(2)46)18-35(30)54-36-19-37(53-23(3)47)33(44)17-32(36)42/h5-19H,20H2,1-4H3.
What are the key properties of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate has a molecular weight of 789.14 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is sourced from PubChem (CID 11564045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).