acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate

C43H29ClO11 — CID 11700546

IUPACacetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate
SMILESCC(=O)OCOC(=O)c1cccc2c1C1(OC2=O)c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(-c3c4ccccc4c(C)c4ccccc34)cc21
InChIInChI=1S/C43H29ClO11/c1-21-25-10-5-7-12-27(25)39(28-13-8-6-11-26(21)28)31-16-32-36(18-35(31)52-23(3)46)54-37-19-38(53-24(4)47)34(44)17-33(37)43(32)40-29(41(48)51-20-50-22(2)45)14-9-15-30(40)42(49)55-43/h5-19H,20H2,1-4H3
InChIKeyDHJAPYBJALGQPT-UHFFFAOYSA-N
MW757.15 g/mol
LogP8.72
Rot. Bonds6

About acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate

acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate (PubChem CID 11700546) has the molecular formula C43H29ClO11 and a molecular weight of 757.15 g/mol. Its IUPAC name is acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate
PubChem CID11700546
Molecular FormulaC43H29ClO11
Molecular Weight757.15 g/mol
Exact Mass756.14
IUPAC Nameacetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate
SMILESCC(=O)OCOC(=O)c1cccc2c1C1(OC2=O)c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(-c3c4ccccc4c(C)c4ccccc34)cc21
InChIInChI=1S/C43H29ClO11/c1-21-25-10-5-7-12-27(25)39(28-13-8-6-11-26(21)28)31-16-32-36(18-35(31)52-23(3)46)54-37-19-38(53-24(4)47)34(44)17-33(37)43(32)40-29(41(48)51-20-50-22(2)45)14-9-15-30(40)42(49)55-43/h5-19H,20H2,1-4H3
InChIKeyDHJAPYBJALGQPT-UHFFFAOYSA-N
XLogP8.72
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.15
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate?
The IUPAC name of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate (CID 11700546) is acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate.
What is the SMILES notation for acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate?
The canonical SMILES for acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate is CC(=O)OCOC(=O)c1cccc2c1C1(OC2=O)c2cc(Cl)c(OC(C)=O)cc2Oc2cc(OC(C)=O)c(-c3c4ccccc4c(C)c4ccccc34)cc21.
What is the InChIKey of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate?
The InChIKey is DHJAPYBJALGQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29ClO11/c1-21-25-10-5-7-12-27(25)39(28-13-8-6-11-26(21)28)31-16-32-36(18-35(31)52-23(3)46)54-37-19-38(53-24(4)47)34(44)17-33(37)43(32)40-29(41(48)51-20-50-22(2)45)14-9-15-30(40)42(49)55-43/h5-19H,20H2,1-4H3.
What are the key properties of acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate?
acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate has a molecular weight of 757.15 g/mol, XLogP of 8.72, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 3',6'-diacetyloxy-2'-chloro-7'-(10-methylanthracen-9-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carboxylate is sourced from PubChem (CID 11700546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).