10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one

C23H20O7 — CID 101266861

IUPAC10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
SMILESCC1(C)C=Cc2c(c(O)c3oc4cc(O)c5c(c4c(=O)c3c2O)C=CC(C)(C)O5)O1
InChIInChI=1S/C23H20O7/c1-22(2)7-5-10-14-13(9-12(24)19(10)29-22)28-21-15(17(14)26)16(25)11-6-8-23(3,4)30-20(11)18(21)27/h5-9,24-25,27H,1-4H3
InChIKeyHGYSXMOBSMWBAD-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.43
Rot. Bonds

About 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one

10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one (PubChem CID 101266861) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one.

Molecular Properties

Compound Name10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
PubChem CID101266861
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
SMILESCC1(C)C=Cc2c(c(O)c3oc4cc(O)c5c(c4c(=O)c3c2O)C=CC(C)(C)O5)O1
InChIInChI=1S/C23H20O7/c1-22(2)7-5-10-14-13(9-12(24)19(10)29-22)28-21-15(17(14)26)16(25)11-6-8-23(3,4)30-20(11)18(21)27/h5-9,24-25,27H,1-4H3
InChIKeyHGYSXMOBSMWBAD-UHFFFAOYSA-N
XLogP4.43
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one with MolForge

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Related Compounds

10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
CID 25232301
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate
CID 163028825
5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 155528646
5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
CID 163054904
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 11269474
5-hydroxy-2,2,8-trimethyl-10-(3-methylbut-2-enoyl)pyrano[3,2-g]chromen-6-one
CID 162857788
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one
CID 171355157
22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16(21),19-heptaen-2-one
CID 11143989
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987

Frequently Asked Questions

What is the IUPAC name of 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one?
The IUPAC name of 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one (CID 101266861) is 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one.
What is the SMILES notation for 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one?
The canonical SMILES for 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one is CC1(C)C=Cc2c(c(O)c3oc4cc(O)c5c(c4c(=O)c3c2O)C=CC(C)(C)O5)O1.
What is the InChIKey of 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one?
The InChIKey is HGYSXMOBSMWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O7/c1-22(2)7-5-10-14-13(9-12(24)19(10)29-22)28-21-15(17(14)26)16(25)11-6-8-23(3,4)30-20(11)18(21)27/h5-9,24-25,27H,1-4H3.
What are the key properties of 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one?
10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one has a molecular weight of 408.41 g/mol, XLogP of 4.43, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,22-trihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one is sourced from PubChem (CID 101266861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).