7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one

C19H18O6 — CID 163187607

IUPAC7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one
SMILESC=C1C[C@H](C[C@@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O
InChIInChI=1S/C19H18O6/c1-11-7-14(23-18(11)21)9-19(2)16(25-19)10-22-13-5-3-12-4-6-17(20)24-15(12)8-13/h3-6,8,14,16H,1,7,9-10H2,2H3/t14-,16-,19-/m1/s1
InChIKeyBSQOZNKTJBOYCC-IDHHARJASA-N
MW342.35 g/mol
LogP2.59
Rot. Bonds5

About 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one

7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one (PubChem CID 163187607) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one
PubChem CID163187607
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one
SMILESC=C1C[C@H](C[C@@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O
InChIInChI=1S/C19H18O6/c1-11-7-14(23-18(11)21)9-19(2)16(25-19)10-22-13-5-3-12-4-6-17(20)24-15(12)8-13/h3-6,8,14,16H,1,7,9-10H2,2H3/t14-,16-,19-/m1/s1
InChIKeyBSQOZNKTJBOYCC-IDHHARJASA-N
XLogP2.59
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one
CID 124630714
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
7-[(4a-methyl-2-methylidene-1,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 167208005
7-[(4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
CID 85433038
7-(piperidin-4-ylmethoxy)chromen-2-one
CID 26191137
7-[2-(3,4-dimethylphenoxy)ethoxy]chromen-2-one
CID 2384022
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]chromen-2-one
CID 85108316
7-(2-methylprop-2-enoxy)chromen-2-one
CID 875202
7-[[(1R,4aR,6S,8aS)-6-hydroxy-4,4,8a-trimethyl-2-methylidene-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 7082842
7-[[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 40535656
7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 95796277
7-[[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 42648574

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one (CID 163187607) is 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one is C=C1C[C@H](C[C@@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O.
What is the InChIKey of 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one?
The InChIKey is BSQOZNKTJBOYCC-IDHHARJASA-N. The full InChI is InChI=1S/C19H18O6/c1-11-7-14(23-18(11)21)9-19(2)16(25-19)10-22-13-5-3-12-4-6-17(20)24-15(12)8-13/h3-6,8,14,16H,1,7,9-10H2,2H3/t14-,16-,19-/m1/s1.
What are the key properties of 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one?
7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one has a molecular weight of 342.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R,3R)-3-methyl-3-[[(2R)-4-methylidene-5-oxooxolan-2-yl]methyl]oxiran-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 163187607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).