6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one

C28H16O5 — CID 123820274

IUPAC6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one
SMILESO=C1OC2(c3ccc(O)c(O)c31)c1ccc3ccccc3c1Oc1c2ccc2ccccc12
InChIInChI=1S/C28H16O5/c29-22-14-13-19-23(24(22)30)27(31)33-28(19)20-11-9-15-5-1-3-7-17(15)25(20)32-26-18-8-4-2-6-16(18)10-12-21(26)28/h1-14,29-30H
InChIKeyKTSBJEPKTYBTNN-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.97
Rot. Bonds

About 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one

6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one (PubChem CID 123820274) has the molecular formula C28H16O5 and a molecular weight of 432.43 g/mol. Its IUPAC name is 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one.

Molecular Properties

Compound Name6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one
PubChem CID123820274
Molecular FormulaC28H16O5
Molecular Weight432.43 g/mol
Exact Mass432.10
IUPAC Name6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one
SMILESO=C1OC2(c3ccc(O)c(O)c31)c1ccc3ccccc3c1Oc1c2ccc2ccccc12
InChIInChI=1S/C28H16O5/c29-22-14-13-19-23(24(22)30)27(31)33-28(19)20-11-9-15-5-1-3-7-17(15)25(20)32-26-18-8-4-2-6-16(18)10-12-21(26)28/h1-14,29-30H
InChIKeyKTSBJEPKTYBTNN-UHFFFAOYSA-N
XLogP5.97
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one with MolForge

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Related Compounds

3,3-bis(3-bromo-4-hydroxyphenyl)benzo[g][2]benzofuran-1-one
CID 24788889
7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54166579
3,3-bis(2-hydroxynaphthalen-1-yl)-2-benzofuran-1-one
CID 71339065
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid
CID 21107435
spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 126729461
4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102445123
naphthalene-1,2-diol;naphthalene-1,4-diol
CID 157322625
10'-(2,3-dihydroindol-1-yl)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 169207723
acetic acid;(3',6'-dihydroxy-5'-mercurio-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl)mercury
CID 11979400
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one?
The IUPAC name of 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one (CID 123820274) is 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one.
What is the SMILES notation for 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one?
The canonical SMILES for 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one is O=C1OC2(c3ccc(O)c(O)c31)c1ccc3ccccc3c1Oc1c2ccc2ccccc12.
What is the InChIKey of 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one?
The InChIKey is KTSBJEPKTYBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O5/c29-22-14-13-19-23(24(22)30)27(31)33-28(19)20-11-9-15-5-1-3-7-17(15)25(20)32-26-18-8-4-2-6-16(18)10-12-21(26)28/h1-14,29-30H.
What are the key properties of 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one?
6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one has a molecular weight of 432.43 g/mol, XLogP of 5.97, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one is sourced from PubChem (CID 123820274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).