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

C23H24O7 — CID 123385306

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

(6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one (PubChem CID 123385306) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one.

Molecular Properties

• Compound Name: (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
• PubChem CID: 123385306
• Molecular Formula: C23H24O7
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.15
• IUPAC Name: (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
• SMILES: COc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc(O)c3CC=C(C)CO)C(=O)[C@@H]21
• InChI: InChI=1S/C23H24O7/c1-12(9-24)3-4-14-17(26)6-5-15-22(27)21-16-8-18(28-2)13(10-25)7-19(16)29-11-20(21)30-23(14)15/h3,5-8,20-21,24-26H,4,9-11H2,1-2H3/t20-,21+/m1/s1
• InChIKey: UPSQVWCXGHSEGK-RTWAWAEBSA-N
• XLogP: 2.49
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?

The IUPAC name of (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one (CID 123385306) is (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one.

What is the SMILES notation for (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?

The canonical SMILES for (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one is COc1cc2c(cc1CO)OC[C@H]1Oc3c(ccc(O)c3CC=C(C)CO)C(=O)[C@@H]21.

What is the InChIKey of (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?

The InChIKey is UPSQVWCXGHSEGK-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H24O7/c1-12(9-24)3-4-14-17(26)6-5-15-22(27)21-16-8-18(28-2)13(10-25)7-19(16)29-11-20(21)30-23(14)15/h3,5-8,20-21,24-26H,4,9-11H2,1-2H3/t20-,21+/m1/s1.

What are the key properties of (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one?

(6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one has a molecular weight of 412.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,12aS)-9-hydroxy-3-(hydroxymethyl)-8-(4-hydroxy-3-methylbut-2-enyl)-2-methoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one is sourced from PubChem (CID 123385306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).