[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate

C20H24O7 — CID 162864637

IUPAC[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O
InChIInChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/t17?,18-/m1/s1
InChIKeyBAHUBXAYVOCLNA-QRWMCTBCSA-N
MW376.41 g/mol
LogP2.48
Rot. Bonds6

About [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate

[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate (PubChem CID 162864637) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate
PubChem CID162864637
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC(c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O
InChIInChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/t17?,18-/m1/s1
InChIKeyBAHUBXAYVOCLNA-QRWMCTBCSA-N
XLogP2.48
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(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
[(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
[(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 2-methylbutanoate
CID 23259941
6-(3-hydroxy-2-methoxy-3-methylbutyl)-7-methoxychromen-2-one
CID 162970298
6,7-dimethoxychromen-2-one
CID 159563577
sodium;6,7-dimethoxychromen-2-one;chloride
CID 174522152
[6-[(2R)-2,3-dihydroxy-3-methylbutyl]-2-oxochromen-7-yl] acetate
CID 163066126
7-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]chromen-2-one
CID 14212556
6-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-methoxychromen-2-one
CID 101119214
6-[(2R,3S)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-methoxychromen-2-one
CID 163036838
(6-methoxy-2-oxochromen-7-yl) 3-methylbutanoate
CID 155292895

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate?
The IUPAC name of [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate (CID 162864637) is [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC(c1cc2ccc(=O)oc2cc1OC)[C@@H](O)C(C)(C)O.
What is the InChIKey of [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate?
The InChIKey is BAHUBXAYVOCLNA-QRWMCTBCSA-N. The full InChI is InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/t17?,18-/m1/s1.
What are the key properties of [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate?
[(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 2-methylbut-2-enoate is sourced from PubChem (CID 162864637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).