5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one

C24H22O6 — CID 171355157

IUPAC5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one
SMILESC=C(C)/C=C/c1c(OC)c(O)cc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C24H22O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6-11,25-26H,1H2,2-5H3/b7-6+
InChIKeyUAYZBTPAIVJLHK-VOTSOKGWSA-N
MW406.43 g/mol
LogP5.14
Rot. Bonds3

About 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one

5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one (PubChem CID 171355157) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one
PubChem CID171355157
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one
SMILESC=C(C)/C=C/c1c(OC)c(O)cc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4
InChIInChI=1S/C24H22O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6-11,25-26H,1H2,2-5H3/b7-6+
InChIKeyUAYZBTPAIVJLHK-VOTSOKGWSA-N
XLogP5.14
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-7,8,9,10-tetramethoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 155528646
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
7-hydroxy-5-methoxy-8-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 163039126
5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-(6-pyrrolidin-1-ylhexoxy)pyrano[3,2-b]xanthen-6-one
CID 155539572
(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one
CID 154496033
5,10-dihydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-b]xanthen-6-one
CID 11269474
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-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
CID 5459223
2,2,8,8-tetramethylpyrano[3,2-g]chromen-5-ol
CID 86035847
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
3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 102440104
(E)-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxo-9-propan-2-yloxypyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
CID 164627709

Frequently Asked Questions

What is the IUPAC name of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one?
The IUPAC name of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one (CID 171355157) is 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one is C=C(C)/C=C/c1c(OC)c(O)cc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4.
What is the InChIKey of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one?
The InChIKey is UAYZBTPAIVJLHK-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H22O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6-11,25-26H,1H2,2-5H3/b7-6+.
What are the key properties of 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one?
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one has a molecular weight of 406.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-[(1E)-3-methylbuta-1,3-dienyl]pyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 171355157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).