[(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate

C25H26O6 — CID 118199561

IUPAC[(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate
SMILESCOc1cc2c(cc1C)OC[C@H]1Oc3c(ccc(OC(C)=O)c3CC=C(C)C)C(=O)[C@@H]21
InChIInChI=1S/C25H26O6/c1-13(2)6-7-16-19(30-15(4)26)9-8-17-24(27)23-18-11-20(28-5)14(3)10-21(18)29-12-22(23)31-25(16)17/h6,8-11,22-23H,7,12H2,1-5H3/t22-,23+/m1/s1
InChIKeyYZUAMEPTUOMLAN-PKTZIBPZSA-N
MW422.48 g/mol
LogP4.56
Rot. Bonds4

About [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate

[(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate (PubChem CID 118199561) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate.

Molecular Properties

Compound Name[(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate
PubChem CID118199561
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name[(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate
SMILESCOc1cc2c(cc1C)OC[C@H]1Oc3c(ccc(OC(C)=O)c3CC=C(C)C)C(=O)[C@@H]21
InChIInChI=1S/C25H26O6/c1-13(2)6-7-16-19(30-15(4)26)9-8-17-24(27)23-18-11-20(28-5)14(3)10-21(18)29-12-22(23)31-25(16)17/h6,8-11,22-23H,7,12H2,1-5H3/t22-,23+/m1/s1
InChIKeyYZUAMEPTUOMLAN-PKTZIBPZSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate?
The IUPAC name of [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate (CID 118199561) is [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate.
What is the SMILES notation for [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate?
The canonical SMILES for [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate is COc1cc2c(cc1C)OC[C@H]1Oc3c(ccc(OC(C)=O)c3CC=C(C)C)C(=O)[C@@H]21.
What is the InChIKey of [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate?
The InChIKey is YZUAMEPTUOMLAN-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H26O6/c1-13(2)6-7-16-19(30-15(4)26)9-8-17-24(27)23-18-11-20(28-5)14(3)10-21(18)29-12-22(23)31-25(16)17/h6,8-11,22-23H,7,12H2,1-5H3/t22-,23+/m1/s1.
What are the key properties of [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate?
[(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate has a molecular weight of 422.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,12aS)-2-methoxy-3-methyl-8-(3-methylbut-2-enyl)-12-oxo-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-9-yl] acetate is sourced from PubChem (CID 118199561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).