2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

C25H28O7 — CID 101316859

IUPAC2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESC=C(C(C)C)C(O)C1Cc2c(cc3oc4ccc(C)c(O)c4c(=O)c3c2CO)OC1(C)O
InChIInChI=1S/C25H28O7/c1-11(2)13(4)23(28)16-8-14-15(10-26)20-19(9-18(14)32-25(16,5)30)31-17-7-6-12(3)22(27)21(17)24(20)29/h6-7,9,11,16,23,26-28,30H,4,8,10H2,1-3,5H3
InChIKeyHNQOJRSEGVBANN-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.29
Rot. Bonds4

About 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one

2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one (PubChem CID 101316859) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one.

Molecular Properties

Compound Name2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
PubChem CID101316859
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
SMILESC=C(C(C)C)C(O)C1Cc2c(cc3oc4ccc(C)c(O)c4c(=O)c3c2CO)OC1(C)O
InChIInChI=1S/C25H28O7/c1-11(2)13(4)23(28)16-8-14-15(10-26)20-19(9-18(14)32-25(16,5)30)31-17-7-6-12(3)22(27)21(17)24(20)29/h6-7,9,11,16,23,26-28,30H,4,8,10H2,1-3,5H3
InChIKeyHNQOJRSEGVBANN-UHFFFAOYSA-N
XLogP3.29
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
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
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one
CID 123211790
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
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
(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
5-hydroxy-2,6-dimethylchromen-4-one
CID 170989896
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
(3S)-3,5-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromene-8-carboxylic acid
CID 163409654
[4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-3,4-dihydrochromeno[7,6-b]chromen-7-yl)-2-methylbutan-2-yl] formate
CID 54584955
1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 6920652
5-hydroxy-6-methyl-2-oxo-N-propan-2-ylchromene-4-carboxamide
CID 171049199

Frequently Asked Questions

What is the IUPAC name of 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The IUPAC name of 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) is 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one.
What is the SMILES notation for 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The canonical SMILES for 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one is C=C(C(C)C)C(O)C1Cc2c(cc3oc4ccc(C)c(O)c4c(=O)c3c2CO)OC1(C)O.
What is the InChIKey of 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
The InChIKey is HNQOJRSEGVBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O7/c1-11(2)13(4)23(28)16-8-14-15(10-26)20-19(9-18(14)32-25(16,5)30)31-17-7-6-12(3)22(27)21(17)24(20)29/h6-7,9,11,16,23,26-28,30H,4,8,10H2,1-3,5H3.
What are the key properties of 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one?
2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one has a molecular weight of 440.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihydroxy-5-(hydroxymethyl)-3-(1-hydroxy-3-methyl-2-methylidenebutyl)-2,8-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one is sourced from PubChem (CID 101316859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).