5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one

C22H26O5 — CID 162847207

IUPAC5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
SMILESCCCc1cc(=O)oc2c3c(c(C(=O)[C@H](C)CC)c(O)c12)OC(C)(C)C=C3
InChIInChI=1S/C22H26O5/c1-6-8-13-11-15(23)26-20-14-9-10-22(4,5)27-21(14)17(19(25)16(13)20)18(24)12(3)7-2/h9-12,25H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyUOITWFKGLACCRG-GFCCVEGCSA-N
MW370.45 g/mol
LogP4.86
Rot. Bonds5

About 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one

5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one (PubChem CID 162847207) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
PubChem CID162847207
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one
SMILESCCCc1cc(=O)oc2c3c(c(C(=O)[C@H](C)CC)c(O)c12)OC(C)(C)C=C3
InChIInChI=1S/C22H26O5/c1-6-8-13-11-15(23)26-20-14-9-10-22(4,5)27-21(14)17(19(25)16(13)20)18(24)12(3)7-2/h9-12,25H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyUOITWFKGLACCRG-GFCCVEGCSA-N
XLogP4.86
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentylpyrano[2,3-h]chromen-2-one
CID 131751500
5-hydroxy-6-(3-hydroxy-2,2-dimethylbutanoyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 5480987
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
5-hydroxy-2,2-dimethyl-6-(morpholine-4-carbonyl)-10-propylpyrano[2,3-f]chromen-8-one
CID 90677295
5-methoxy-2,2,10-trimethyl-6-(2-methylbutanoyl)pyrano[2,3-f]chromen-8-one
CID 11824440
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
CID 163005503
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365
5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propylpyrano[2,3-f]chromen-8-one
CID 11100998
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 3001668
1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
CID 10185281
16-ethyl-10,10,17-trimethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 10293260

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one?
The IUPAC name of 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one (CID 162847207) is 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one.
What is the SMILES notation for 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one?
The canonical SMILES for 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one is CCCc1cc(=O)oc2c3c(c(C(=O)[C@H](C)CC)c(O)c12)OC(C)(C)C=C3.
What is the InChIKey of 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one?
The InChIKey is UOITWFKGLACCRG-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H26O5/c1-6-8-13-11-15(23)26-20-14-9-10-22(4,5)27-21(14)17(19(25)16(13)20)18(24)12(3)7-2/h9-12,25H,6-8H2,1-5H3/t12-/m1/s1.
What are the key properties of 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one?
5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one has a molecular weight of 370.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8,8-dimethyl-6-[(2R)-2-methylbutanoyl]-4-propylpyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 162847207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).