7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one

C28H32O8 — CID 123359960

IUPAC7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one
SMILESCOc1ccc(C(=O)Cc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](C)[C@H](O)C4O)c(C)c3oc2=O)cc1C
InChIInChI=1S/C28H32O8/c1-14-11-17(7-9-21(14)33-6)20(29)13-19-12-18-8-10-22(15(2)25(18)35-26(19)32)34-27-24(31)23(30)16(3)28(4,5)36-27/h7-12,16,23-24,27,30-31H,13H2,1-6H3/t16-,23+,24?,27-/m1/s1
InChIKeyOOTZQBUSXARCQT-KWEWTABNSA-N
MW496.56 g/mol
LogP3.72
Rot. Bonds6

About 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one

7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one (PubChem CID 123359960) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one
PubChem CID123359960
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one
SMILESCOc1ccc(C(=O)Cc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](C)[C@H](O)C4O)c(C)c3oc2=O)cc1C
InChIInChI=1S/C28H32O8/c1-14-11-17(7-9-21(14)33-6)20(29)13-19-12-18-8-10-22(15(2)25(18)35-26(19)32)34-27-24(31)23(30)16(3)28(4,5)36-27/h7-12,16,23-24,27,30-31H,13H2,1-6H3/t16-,23+,24?,27-/m1/s1
InChIKeyOOTZQBUSXARCQT-KWEWTABNSA-N
XLogP3.72
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one with MolForge

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Related Compounds

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]chromen-2-one
CID 58214572
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-3-(2-oxo-2-pyridin-4-ylethyl)chromen-2-one
CID 58214726
[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
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-3-[2-(1H-indol-3-yl)-2-oxoethyl]-8-methylchromen-2-one
CID 58214585
N-[7-[[(4R,7R,7aS)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-8-methyl-2-oxochromen-3-yl]-3-iodo-4-methoxybenzamide
CID 88581532
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704
2-amino-N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]benzamide
CID 74332938
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-phenacylchromen-2-one
CID 122597655
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-8-methyl-2-oxochromen-3-yl]-1H-indole-2-carboxamide
CID 74317412
[(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
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[2-[4-hydroxy-3-[(E)-4-oxopent-2-enyl]phenyl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 159276662
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 54707155

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one?
The IUPAC name of 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one (CID 123359960) is 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one.
What is the SMILES notation for 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one?
The canonical SMILES for 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one is COc1ccc(C(=O)Cc2cc3ccc(O[C@@H]4OC(C)(C)[C@H](C)[C@H](O)C4O)c(C)c3oc2=O)cc1C.
What is the InChIKey of 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one?
The InChIKey is OOTZQBUSXARCQT-KWEWTABNSA-N. The full InChI is InChI=1S/C28H32O8/c1-14-11-17(7-9-21(14)33-6)20(29)13-19-12-18-8-10-22(15(2)25(18)35-26(19)32)34-27-24(31)23(30)16(3)28(4,5)36-27/h7-12,16,23-24,27,30-31H,13H2,1-6H3/t16-,23+,24?,27-/m1/s1.
What are the key properties of 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one?
7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one has a molecular weight of 496.56 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4S,5R)-3,4-dihydroxy-5,6,6-trimethyloxan-2-yl]oxy-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-8-methylchromen-2-one is sourced from PubChem (CID 123359960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).