[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate

C26H22O9 — CID 11408956

IUPAC[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate
SMILESC=C(C)[C@@H](O)[C@H](OC(=O)c1c(OC)ccc2ccc(=O)oc12)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C26H22O9/c1-13(2)22(29)25(20-16(31-3)9-5-14-7-11-18(27)33-23(14)20)35-26(30)21-17(32-4)10-6-15-8-12-19(28)34-24(15)21/h5-12,22,25,29H,1H2,2-4H3/t22-,25-/m1/s1
InChIKeyLJTQTAOKIUKBDS-RCZVLFRGSA-N
MW478.45 g/mol
LogP3.75
Rot. Bonds7

About [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate

[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate (PubChem CID 11408956) has the molecular formula C26H22O9 and a molecular weight of 478.45 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate
PubChem CID11408956
Molecular FormulaC26H22O9
Molecular Weight478.45 g/mol
Exact Mass478.13
IUPAC Name[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate
SMILESC=C(C)[C@@H](O)[C@H](OC(=O)c1c(OC)ccc2ccc(=O)oc12)c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C26H22O9/c1-13(2)22(29)25(20-16(31-3)9-5-14-7-11-18(27)33-23(14)20)35-26(30)21-17(32-4)10-6-15-8-12-19(28)34-24(15)21/h5-12,22,25,29H,1H2,2-4H3/t22-,25-/m1/s1
InChIKeyLJTQTAOKIUKBDS-RCZVLFRGSA-N
XLogP3.75
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
CID 38357092
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
[1-(6,7-dimethoxy-2-oxochromen-8-yl)-3-methyl-2-oxobut-3-enyl] acetate
CID 15730551
8-[1-ethoxy-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enyl]-7-methoxychromen-2-one
CID 71492466
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
CID 14409181
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
CID 143778667
8-(3-acetyloxiran-2-yl)-7-methoxychromen-2-one
CID 11334448
8-acetyl-7-hydroxychromen-2-one
CID 5411574
8-acetyl-6-hydroxy-7-methoxychromen-2-one
CID 161217673
8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
CID 162965351

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate?
The IUPAC name of [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate (CID 11408956) is [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate?
The canonical SMILES for [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate is C=C(C)[C@@H](O)[C@H](OC(=O)c1c(OC)ccc2ccc(=O)oc12)c1c(OC)ccc2ccc(=O)oc12.
What is the InChIKey of [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate?
The InChIKey is LJTQTAOKIUKBDS-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H22O9/c1-13(2)22(29)25(20-16(31-3)9-5-14-7-11-18(27)33-23(14)20)35-26(30)21-17(32-4)10-6-15-8-12-19(28)34-24(15)21/h5-12,22,25,29H,1H2,2-4H3/t22-,25-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate?
[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate has a molecular weight of 478.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate is sourced from PubChem (CID 11408956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).