6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione

C27H17ClO6 — CID 158903898

IUPAC6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione
SMILESO=C1CCc2cc3c(cc2O1)OC1c2cc(Cl)c(O)cc2C=CC1C31OC(=O)c2ccccc21
InChIInChI=1S/C27H17ClO6/c28-20-11-16-13(10-21(20)29)5-7-18-25(16)33-23-12-22-14(6-8-24(30)32-22)9-19(23)27(18)17-4-2-1-3-15(17)26(31)34-27/h1-5,7,9-12,18,25,29H,6,8H2
InChIKeyJFUILWCJVBMHQE-UHFFFAOYSA-N
MW472.88 g/mol
LogP5.09
Rot. Bonds

About 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione

6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione (PubChem CID 158903898) has the molecular formula C27H17ClO6 and a molecular weight of 472.88 g/mol. Its IUPAC name is 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione.

Molecular Properties

Compound Name6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione
PubChem CID158903898
Molecular FormulaC27H17ClO6
Molecular Weight472.88 g/mol
Exact Mass472.07
IUPAC Name6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione
SMILESO=C1CCc2cc3c(cc2O1)OC1c2cc(Cl)c(O)cc2C=CC1C31OC(=O)c2ccccc21
InChIInChI=1S/C27H17ClO6/c28-20-11-16-13(10-21(20)29)5-7-18-25(16)33-23-12-22-14(6-8-24(30)32-22)9-19(23)27(18)17-4-2-1-3-15(17)26(31)34-27/h1-5,7,9-12,18,25,29H,6,8H2
InChIKeyJFUILWCJVBMHQE-UHFFFAOYSA-N
XLogP5.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.88
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione?
The IUPAC name of 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione (CID 158903898) is 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione.
What is the SMILES notation for 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione?
The canonical SMILES for 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione is O=C1CCc2cc3c(cc2O1)OC1c2cc(Cl)c(O)cc2C=CC1C31OC(=O)c2ccccc21.
What is the InChIKey of 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione?
The InChIKey is JFUILWCJVBMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClO6/c28-20-11-16-13(10-21(20)29)5-7-18-25(16)33-23-12-22-14(6-8-24(30)32-22)9-19(23)27(18)17-4-2-1-3-15(17)26(31)34-27/h1-5,7,9-12,18,25,29H,6,8H2.
What are the key properties of 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione?
6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione has a molecular weight of 472.88 g/mol, XLogP of 5.09, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),4,6,8,10,15,21-heptaene-13,3'-2-benzofuran]-1',19-dione is sourced from PubChem (CID 158903898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).