9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

C21H18O7 — CID 26123114

IUPAC9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCC1=C[C@H](C[C@]2(C)O[C@@H]2COc2c3occc3cc3ccc(=O)oc23)OC1=O
InChIInChI=1S/C21H18O7/c1-11-7-14(26-20(11)23)9-21(2)15(28-21)10-25-19-17-13(5-6-24-17)8-12-3-4-16(22)27-18(12)19/h3-8,14-15H,9-10H2,1-2H3/t14-,15-,21+/m1/s1
InChIKeyCISFAPDYRQPRCZ-PZPWOCDFSA-N
MW382.37 g/mol
LogP3.34
Rot. Bonds5

About 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one

9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one (PubChem CID 26123114) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID26123114
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
SMILESCC1=C[C@H](C[C@]2(C)O[C@@H]2COc2c3occc3cc3ccc(=O)oc23)OC1=O
InChIInChI=1S/C21H18O7/c1-11-7-14(26-20(11)23)9-21(2)15(28-21)10-25-19-17-13(5-6-24-17)8-12-3-4-16(22)27-18(12)19/h3-8,14-15H,9-10H2,1-2H3/t14-,15-,21+/m1/s1
InChIKeyCISFAPDYRQPRCZ-PZPWOCDFSA-N
XLogP3.34
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 163023570
[3-hydroxy-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] acetate
CID 90474884
9-[[(2S)-2,3,3-trimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
CID 163032270
9-[(2,5,5-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one
CID 657158
9-[(2S)-3,3-dimethyloxiran-2-yl]oxyfuro[3,2-g]chromen-7-one
CID 162888730
9-prop-2-enoxyfuro[3,2-g]chromen-7-one
CID 12772891
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
9-(3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one
CID 88593145
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
CID 10769724
4-methoxy-9-[3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
CID 162921781

Frequently Asked Questions

What is the IUPAC name of 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one (CID 26123114) is 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one is CC1=C[C@H](C[C@]2(C)O[C@@H]2COc2c3occc3cc3ccc(=O)oc23)OC1=O.
What is the InChIKey of 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
The InChIKey is CISFAPDYRQPRCZ-PZPWOCDFSA-N. The full InChI is InChI=1S/C21H18O7/c1-11-7-14(26-20(11)23)9-21(2)15(28-21)10-25-19-17-13(5-6-24-17)8-12-3-4-16(22)27-18(12)19/h3-8,14-15H,9-10H2,1-2H3/t14-,15-,21+/m1/s1.
What are the key properties of 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one?
9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one has a molecular weight of 382.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2R,3S)-3-methyl-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 26123114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).