9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one

C26H28O6 — CID 162982780

IUPAC9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one
SMILESC=C1C(O)C2Cc3c(c(C)c4oc5ccc(C)c(O)c5c(=O)c4c3C)OC2(C)OC1(C)C
InChIInChI=1S/C26H28O6/c1-11-8-9-17-19(20(11)27)22(29)18-12(2)15-10-16-21(28)14(4)25(5,6)32-26(16,7)31-23(15)13(3)24(18)30-17/h8-9,16,21,27-28H,4,10H2,1-3,5-7H3
InChIKeyQTBGKLUEEXQABZ-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.57
Rot. Bonds

About 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one

9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one (PubChem CID 162982780) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one.

Molecular Properties

Compound Name9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one
PubChem CID162982780
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one
SMILESC=C1C(O)C2Cc3c(c(C)c4oc5ccc(C)c(O)c5c(=O)c4c3C)OC2(C)OC1(C)C
InChIInChI=1S/C26H28O6/c1-11-8-9-17-19(20(11)27)22(29)18-12(2)15-10-16-21(28)14(4)25(5,6)32-26(16,7)31-23(15)13(3)24(18)30-17/h8-9,16,21,27-28H,4,10H2,1-3,5-7H3
InChIKeyQTBGKLUEEXQABZ-UHFFFAOYSA-N
XLogP4.57
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.57
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 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one with MolForge

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Related Compounds

2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 101316859
5-hydroxy-2,6-dimethylchromen-4-one
CID 170989896
(1R,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 38359725
(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 98050492
1-hydroxy-2-methylbenzo[c]chromen-6-one
CID 57325981
(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
CID 163016984
(13S)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
CID 163016983
(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
CID 163048792
2-(3,4-dimethylphenyl)-3,5,6,7,8-pentamethylchromen-4-one
CID 101351843
10-hydroxy-7-(2-hydroxypropan-2-yl)-17,17-dimethyl-2,6,18-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,20-heptaen-12-one
CID 162936254
2-amino-1,3-dihydroxy-4,5,6-trimethylxanthen-9-one
CID 91484908
(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 162885344

Frequently Asked Questions

What is the IUPAC name of 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one?
The IUPAC name of 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one (CID 162982780) is 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one.
What is the SMILES notation for 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one?
The canonical SMILES for 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one is C=C1C(O)C2Cc3c(c(C)c4oc5ccc(C)c(O)c5c(=O)c4c3C)OC2(C)OC1(C)C.
What is the InChIKey of 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one?
The InChIKey is QTBGKLUEEXQABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-11-8-9-17-19(20(11)27)22(29)18-12(2)15-10-16-21(28)14(4)25(5,6)32-26(16,7)31-23(15)13(3)24(18)30-17/h8-9,16,21,27-28H,4,10H2,1-3,5-7H3.
What are the key properties of 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one?
9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one has a molecular weight of 436.50 g/mol, XLogP of 4.57, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17-dihydroxy-2,5,7,7,13,18-hexamethyl-8-methylidene-4,6,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,12,16(21),17,19-hexaen-15-one is sourced from PubChem (CID 162982780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).