(6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one

C23H24O7 — CID 25245901

IUPAC(6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(O)c(C/C=C(\C)CO)c3O[C@@H]1CO2
InChIInChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4+/t20-,21+/m1/s1
InChIKeySTQIAJVGXVCTSD-OIZWPPBTSA-N
MW412.44 g/mol
LogP3.01
Rot. Bonds5

About (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one

(6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one (PubChem CID 25245901) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one.

Molecular Properties

Compound Name(6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
PubChem CID25245901
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name(6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(O)c(C/C=C(\C)CO)c3O[C@@H]1CO2
InChIInChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4+/t20-,21+/m1/s1
InChIKeySTQIAJVGXVCTSD-OIZWPPBTSA-N
XLogP3.01
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?
The IUPAC name of (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one (CID 25245901) is (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one.
What is the SMILES notation for (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?
The canonical SMILES for (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one is COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(O)c(C/C=C(\C)CO)c3O[C@@H]1CO2.
What is the InChIKey of (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?
The InChIKey is STQIAJVGXVCTSD-OIZWPPBTSA-N. The full InChI is InChI=1S/C23H24O7/c1-12(10-24)4-5-13-16(25)7-6-14-22(26)21-15-8-18(27-2)19(28-3)9-17(15)29-11-20(21)30-23(13)14/h4,6-9,20-21,24-25H,5,10-11H2,1-3H3/b12-4+/t20-,21+/m1/s1.
What are the key properties of (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?
(6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one has a molecular weight of 412.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12aS)-9-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one is sourced from PubChem (CID 25245901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).