(1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

C26H30O8 — CID 156581702

IUPAC(1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C26H30O8/c1-11(2)14-10-33-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)34-16)24(32-6)25(30)26(4,5)31/h7-9,14,20,24-25,27-28,30-31H,1,10H2,2-6H3/t14-,20-,24-,25-/m1/s1
InChIKeyPPIPJGALHMEMHA-ZELQLRTASA-N
MW470.52 g/mol
LogP3.40
Rot. Bonds5

About (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

(1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (PubChem CID 156581702) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name(1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
PubChem CID156581702
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name(1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C26H30O8/c1-11(2)14-10-33-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)34-16)24(32-6)25(30)26(4,5)31/h7-9,14,20,24-25,27-28,30-31H,1,10H2,2-6H3/t14-,20-,24-,25-/m1/s1
InChIKeyPPIPJGALHMEMHA-ZELQLRTASA-N
XLogP3.40
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one with MolForge

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Related Compounds

(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 132552685
8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 74430478
8-(2,3-dimethoxy-3-methylbutyl)-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 163063780
(1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 139587653
1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 74976190
(1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 162968395
(1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 122398120
(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
(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 57384568
(4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one
CID 51035008
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
CID 86183532
3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one
CID 26204902

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The IUPAC name of (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (CID 156581702) is (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is C=C(C)[C@H]1COc2c(C)cc3oc4c([C@@H](OC)[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O.
What is the InChIKey of (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The InChIKey is PPIPJGALHMEMHA-ZELQLRTASA-N. The full InChI is InChI=1S/C26H30O8/c1-11(2)14-10-33-22-12(3)9-16-18(19(22)20(14)28)21(29)17-15(27)8-7-13(23(17)34-16)24(32-6)25(30)26(4,5)31/h7-9,14,20,24-25,27-28,30-31H,1,10H2,2-6H3/t14-,20-,24-,25-/m1/s1.
What are the key properties of (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
(1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one has a molecular weight of 470.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 156581702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).