[4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate

C31H46O9 — CID 74079438

IUPAC[4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate
SMILESCC=C(C)C(OC(C)=O)C(C)c1cc(OC)c2c(c1O)OC1(C)CCC3OC(C(C)(C)O)CC(O)C3(C)C1C2O
InChIInChI=1S/C31H46O9/c1-10-15(2)26(38-17(4)32)16(3)18-13-19(37-9)23-25(35)28-30(7,40-27(23)24(18)34)12-11-21-31(28,8)20(33)14-22(39-21)29(5,6)36/h10,13,16,20-22,25-26,28,33-36H,11-12,14H2,1-9H3
InChIKeyXPMXROJYJMRHQN-UHFFFAOYSA-N
MW562.70 g/mol
LogP4.29
Rot. Bonds6

About [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate

[4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate (PubChem CID 74079438) has the molecular formula C31H46O9 and a molecular weight of 562.70 g/mol. Its IUPAC name is [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate.

Molecular Properties

Compound Name[4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate
PubChem CID74079438
Molecular FormulaC31H46O9
Molecular Weight562.70 g/mol
Exact Mass562.31
IUPAC Name[4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate
SMILESCC=C(C)C(OC(C)=O)C(C)c1cc(OC)c2c(c1O)OC1(C)CCC3OC(C(C)(C)O)CC(O)C3(C)C1C2O
InChIInChI=1S/C31H46O9/c1-10-15(2)26(38-17(4)32)16(3)18-13-19(37-9)23-25(35)28-30(7,40-27(23)24(18)34)12-11-21-31(28,8)20(33)14-22(39-21)29(5,6)36/h10,13,16,20-22,25-26,28,33-36H,11-12,14H2,1-9H3
InChIKeyXPMXROJYJMRHQN-UHFFFAOYSA-N
XLogP4.29
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate?
The IUPAC name of [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate (CID 74079438) is [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate.
What is the SMILES notation for [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate?
The canonical SMILES for [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate is CC=C(C)C(OC(C)=O)C(C)c1cc(OC)c2c(c1O)OC1(C)CCC3OC(C(C)(C)O)CC(O)C3(C)C1C2O.
What is the InChIKey of [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate?
The InChIKey is XPMXROJYJMRHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O9/c1-10-15(2)26(38-17(4)32)16(3)18-13-19(37-9)23-25(35)28-30(7,40-27(23)24(18)34)12-11-21-31(28,8)20(33)14-22(39-21)29(5,6)36/h10,13,16,20-22,25-26,28,33-36H,11-12,14H2,1-9H3.
What are the key properties of [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate?
[4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate has a molecular weight of 562.70 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[1,8,12-trihydroxy-3-(2-hydroxypropan-2-yl)-11-methoxy-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]hex-4-en-3-yl] acetate is sourced from PubChem (CID 74079438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).