6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane

C31H27ClO6 — CID 143530748

IUPAC6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane
SMILESCC.CC.O=C1CCc2cc3c(cc2O1)Oc1c(ccc2cc(O)c(Cl)cc12)C31OC(=O)c2ccccc21
InChIInChI=1S/C27H15ClO6.2C2H6/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;2*1-2/h1-5,7,9-12,29H,6,8H2;2*1-2H3
InChIKeyAIDDYRACFZHUML-UHFFFAOYSA-N
MW531.00 g/mol
LogP7.67
Rot. Bonds

About 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane

6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane (PubChem CID 143530748) has the molecular formula C31H27ClO6 and a molecular weight of 531.00 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),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane.

Molecular Properties

Compound Name6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane
PubChem CID143530748
Molecular FormulaC31H27ClO6
Molecular Weight531.00 g/mol
Exact Mass530.15
IUPAC Name6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane
SMILESCC.CC.O=C1CCc2cc3c(cc2O1)Oc1c(ccc2cc(O)c(Cl)cc12)C31OC(=O)c2ccccc21
InChIInChI=1S/C27H15ClO6.2C2H6/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;2*1-2/h1-5,7,9-12,29H,6,8H2;2*1-2H3
InChIKeyAIDDYRACFZHUML-UHFFFAOYSA-N
XLogP7.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 57.67
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),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane with MolForge

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Related Compounds

acetic acid;2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;2',4'-dichloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 158409116
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870805
bis(carbon dioxide);2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;7-chloronaphthalene-1,6-diol;2-(2,4-dihydroxybenzoyl)benzoic acid
CID 160688745
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
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
10'-(2,3-dihydroindol-1-yl)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 169207723
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carboxylic acid
CID 14647123
3',10'-dihydroxy-3-oxospiro[2-benzofuran-1,7'-benzo[c]xanthene]-5-carboxylic acid
CID 101063624
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084

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),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane?
The IUPAC name of 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane (CID 143530748) is 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane.
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),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane?
The canonical SMILES for 6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane is CC.CC.O=C1CCc2cc3c(cc2O1)Oc1c(ccc2cc(O)c(Cl)cc12)C31OC(=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),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane?
The InChIKey is AIDDYRACFZHUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClO6.2C2H6/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;2*1-2/h1-5,7,9-12,29H,6,8H2;2*1-2H3.
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),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane?
6-chloro-7-hydroxyspiro[2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane has a molecular weight of 531.00 g/mol, XLogP of 7.67, 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),3(12),4,6,8,10,15,21-octaene-13,3'-2-benzofuran]-1',19-dione;ethane is sourced from PubChem (CID 143530748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).