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

C43H52O19 — CID 159055310

IUPAC7-[[(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
SMILESCCC(=O)c1c(O)c2ccc(OC3O[C@@](C)(CC)C(C)C4OC(=O)OC34)c(C)c2oc1=O.CC[C@]1(C)OC(Oc2ccc3c(O)cc(=O)oc3c2C)C2OC(=O)OC2C1C.O.O
InChIInChI=1S/C23H26O9.C20H22O8.2H2O/c1-6-13(24)15-16(25)12-8-9-14(10(3)17(12)29-20(15)26)28-21-19-18(30-22(27)31-19)11(4)23(5,7-2)32-21;1-5-20(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;;/h8-9,11,18-19,21,25H,6-7H2,1-5H3;6-8,10,16-18,21H,5H2,1-4H3;2*1H2/t11?,18?,19?,21?,23-;10?,16?,17?,18?,20-;;/m00../s1
InChIKeySEDNHULXAZWLCM-CFHPUQMCSA-N
MW872.87 g/mol
LogP5.45
Rot. Bonds8

About 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

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 (PubChem CID 159055310) has the molecular formula C43H52O19 and a molecular weight of 872.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID159055310
Molecular FormulaC43H52O19
Molecular Weight872.87 g/mol
Exact Mass872.31
IUPAC Name7-[[(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
SMILESCCC(=O)c1c(O)c2ccc(OC3O[C@@](C)(CC)C(C)C4OC(=O)OC34)c(C)c2oc1=O.CC[C@]1(C)OC(Oc2ccc3c(O)cc(=O)oc3c2C)C2OC(=O)OC2C1C.O.O
InChIInChI=1S/C23H26O9.C20H22O8.2H2O/c1-6-13(24)15-16(25)12-8-9-14(10(3)17(12)29-20(15)26)28-21-19-18(30-22(27)31-19)11(4)23(5,7-2)32-21;1-5-20(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;;/h8-9,11,18-19,21,25H,6-7H2,1-5H3;6-8,10,16-18,21H,5H2,1-4H3;2*1H2/t11?,18?,19?,21?,23-;10?,16?,17?,18?,20-;;/m00../s1
InChIKeySEDNHULXAZWLCM-CFHPUQMCSA-N
XLogP5.45
TPSA288.93 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.87
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate
CID 54730173
4-hydroxy-7-methoxy-8-methylchromen-2-one
CID 54728807
[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
[(2S,3R,4S,5R)-2-ethyl-6-[3-(C-ethyl-N-methoxycarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136623602
[(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 54726312
7-(cyclohexylmethoxy)-4-hydroxy-8-methylchromen-2-one
CID 54704163
[(3R,4S,5R,6R)-6-[3-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158387393
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
7-[[(3aR,6S,7S,7aR)-6-ethyl-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-hydroxy-8-methyl-3-prop-1-en-2-ylchromen-2-one;[(2S,3S,4R,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(Z)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136613595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)c1c(O)c2ccc(OC3O[C@@](C)(CC)C(C)C4OC(=O)OC34)c(C)c2oc1=O.CC[C@]1(C)OC(Oc2ccc3c(O)cc(=O)oc3c2C)C2OC(=O)OC2C1C.O.O.
What is the InChIKey of 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?
The InChIKey is SEDNHULXAZWLCM-CFHPUQMCSA-N. The full InChI is InChI=1S/C23H26O9.C20H22O8.2H2O/c1-6-13(24)15-16(25)12-8-9-14(10(3)17(12)29-20(15)26)28-21-19-18(30-22(27)31-19)11(4)23(5,7-2)32-21;1-5-20(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;;/h8-9,11,18-19,21,25H,6-7H2,1-5H3;6-8,10,16-18,21H,5H2,1-4H3;2*1H2/t11?,18?,19?,21?,23-;10?,16?,17?,18?,20-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 872.87 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159055310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).