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

C28H28O6 — CID 162891523

IUPAC10,22-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
SMILESCC(C)=CCc1c2c(c(O)c3c(=O)c4c5c(c(O)cc4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2
InChIInChI=1S/C28H28O6/c1-14(2)7-8-17-24-16(10-12-27(3,4)33-24)22(30)21-23(31)20-15-9-11-28(5,6)34-25(15)18(29)13-19(20)32-26(17)21/h7,9-13,29-30H,8H2,1-6H3
InChIKeySEBKQPKNBBNVHW-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.23
Rot. Bonds2

About 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

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 (PubChem CID 162891523) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,22-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
PubChem CID162891523
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name10,22-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
SMILESCC(C)=CCc1c2c(c(O)c3c(=O)c4c5c(c(O)cc4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2
InChIInChI=1S/C28H28O6/c1-14(2)7-8-17-24-16(10-12-27(3,4)33-24)22(30)21-23(31)20-15-9-11-28(5,6)34-25(15)18(29)13-19(20)32-26(17)21/h7,9-13,29-30H,8H2,1-6H3
InChIKeySEBKQPKNBBNVHW-UHFFFAOYSA-N
XLogP6.23
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
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
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
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-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
CID 139077255
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
CID 162941298
12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one
CID 14680593
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCc1c2c(c(O)c3c(=O)c4c5c(c(O)cc4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2.
What is the InChIKey of 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?
The InChIKey is SEBKQPKNBBNVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O6/c1-14(2)7-8-17-24-16(10-12-27(3,4)33-24)22(30)21-23(31)20-15-9-11-28(5,6)34-25(15)18(29)13-19(20)32-26(17)21/h7,9-13,29-30H,8H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 460.53 g/mol, XLogP of 6.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162891523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).