[(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate

C23H28O7 — CID 23259989

IUPAC[(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C23H28O7/c1-8-13(2)21(25)28-19(20-22(3,4)30-23(5,6)29-20)15-11-14-9-10-18(24)27-16(14)12-17(15)26-7/h8-12,19-20H,1-7H3/b13-8+/t19-,20+/m1/s1
InChIKeyYMVDDLDKESKNJK-SUFKLLJCSA-N
MW416.47 g/mol
LogP4.28
Rot. Bonds5

About [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate

[(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate (PubChem CID 23259989) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate
PubChem CID23259989
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name[(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C23H28O7/c1-8-13(2)21(25)28-19(20-22(3,4)30-23(5,6)29-20)15-11-14-9-10-18(24)27-16(14)12-17(15)26-7/h8-12,19-20H,1-7H3/b13-8+/t19-,20+/m1/s1
InChIKeyYMVDDLDKESKNJK-SUFKLLJCSA-N
XLogP4.28
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate
CID 162864637
6,7-dimethoxychromen-2-one
CID 159563577
[(3S,4S)-2,2-dimethyl-3-(2-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 162938486
[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] pent-3-enoate
CID 163023530
7-methoxy-6-[(1S,2R)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one
CID 26176668
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895
7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one
CID 162849086
2,5-dihydroxy-4-methoxybenzaldehyde;6-hydroxy-7-methoxychromen-2-one
CID 160954791
(2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) acetate
CID 24864690
[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
CID 23259941
3-methoxyfuro[3,2-g]chromen-7-one
CID 12896811

Frequently Asked Questions

What is the IUPAC name of [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate (CID 23259989) is [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate?
The InChIKey is YMVDDLDKESKNJK-SUFKLLJCSA-N. The full InChI is InChI=1S/C23H28O7/c1-8-13(2)21(25)28-19(20-22(3,4)30-23(5,6)29-20)15-11-14-9-10-18(24)27-16(14)12-17(15)26-7/h8-12,19-20H,1-7H3/b13-8+/t19-,20+/m1/s1.
What are the key properties of [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate?
[(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate has a molecular weight of 416.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 23259989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).