5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one

C33H38O6 — CID 163054904

IUPAC5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2
InChIInChI=1S/C33H38O6/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-24-29(36)32-23(15-16-33(5,6)39-32)27-30(37)28-25(35)17-22(34)18-26(28)38-31(24)27/h9,11,13,15-18,34-36H,7-8,10,12,14H2,1-6H3
InChIKeyNRQUXOREHDELAQ-UHFFFAOYSA-N
MW530.66 g/mol
LogP8.21
Rot. Bonds8

About 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one

5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one (PubChem CID 163054904) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
PubChem CID163054904
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2
InChIInChI=1S/C33H38O6/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-24-29(36)32-23(15-16-33(5,6)39-32)27-30(37)28-25(35)17-22(34)18-26(28)38-31(24)27/h9,11,13,15-18,34-36H,7-8,10,12,14H2,1-6H3
InChIKeyNRQUXOREHDELAQ-UHFFFAOYSA-N
XLogP8.21
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 58.21
H-Bond Donors ≤ 53
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'}

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Related Compounds

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
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
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
CID 139077255
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
(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
2-[3-(3,7-dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91394077
(10R)-22-(3,7-dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
CID 162865847
22-(3,7-dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
CID 162865844
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
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-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 11619632

Frequently Asked Questions

What is the IUPAC name of 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one?
The IUPAC name of 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) is 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one is CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2.
What is the InChIKey of 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one?
The InChIKey is NRQUXOREHDELAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O6/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-24-29(36)32-23(15-16-33(5,6)39-32)27-30(37)28-25(35)17-22(34)18-26(28)38-31(24)27/h9,11,13,15-18,34-36H,7-8,10,12,14H2,1-6H3.
What are the key properties of 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one?
5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one has a molecular weight of 530.66 g/mol, XLogP of 8.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 163054904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).