7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one

C20H22O8 — CID 59071269

IUPAC7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one
SMILESCC[C@]1(C)OC(Oc2ccc3c(O)cc(=O)oc3c2C)[C@@H]2OC(=O)O[C@@H]2[C@H]1C
InChIInChI=1S/C20H22O8/c1-5-20(4)10(3)16-17(27-19(23)26-16)18(28-20)24-13-7-6-11-12(21)8-14(22)25-15(11)9(13)2/h6-8,10,16-18,21H,5H2,1-4H3/t10-,16-,17-,18?,20+/m1/s1
InChIKeyKMSMQPHFCNNPJS-TXLCEPJISA-N
MW390.39 g/mol
LogP3.25
Rot. Bonds3

About 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one

7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one (PubChem CID 59071269) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one
PubChem CID59071269
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one
SMILESCC[C@]1(C)OC(Oc2ccc3c(O)cc(=O)oc3c2C)[C@@H]2OC(=O)O[C@@H]2[C@H]1C
InChIInChI=1S/C20H22O8/c1-5-20(4)10(3)16-17(27-19(23)26-16)18(28-20)24-13-7-6-11-12(21)8-14(22)25-15(11)9(13)2/h6-8,10,16-18,21H,5H2,1-4H3/t10-,16-,17-,18?,20+/m1/s1
InChIKeyKMSMQPHFCNNPJS-TXLCEPJISA-N
XLogP3.25
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one with MolForge

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Related Compounds

7-[[(6S)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one;7-[[(6S)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-propanoylchromen-2-one;dihydrate
CID 159055310
7-[[(3aR,6S,7R,7aR)-6,7-dimethyl-2-oxo-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one
CID 59071279
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
7-(cyclohexylmethoxy)-4-hydroxy-8-methylchromen-2-one
CID 54704163
4-benzhydryloxy-7-[(3R,4S,5R,6S)-6-ethyl-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-8-methylchromen-2-one
CID 59047948
[4-[2-[7-[[(4S,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]acetyl]-2-(3-methylbut-2-enyl)phenyl] acetate
CID 123221005
4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one
CID 54718831
4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one
CID 54719972
4-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methylchromen-2-one
CID 54711766
7-[[(7R,9R,10R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-4,8-dimethylchromen-2-one
CID 59071270
4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 770819
[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate
CID 159728011

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one?
The IUPAC name of 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one (CID 59071269) is 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one is CC[C@]1(C)OC(Oc2ccc3c(O)cc(=O)oc3c2C)[C@@H]2OC(=O)O[C@@H]2[C@H]1C.
What is the InChIKey of 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one?
The InChIKey is KMSMQPHFCNNPJS-TXLCEPJISA-N. The full InChI is InChI=1S/C20H22O8/c1-5-20(4)10(3)16-17(27-19(23)26-16)18(28-20)24-13-7-6-11-12(21)8-14(22)25-15(11)9(13)2/h6-8,10,16-18,21H,5H2,1-4H3/t10-,16-,17-,18?,20+/m1/s1.
What are the key properties of 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one?
7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one has a molecular weight of 390.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aR,6S,7R,7aR)-6-ethyl-6,7-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 59071269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).