7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one

C19H20O7 — CID 124630714

IUPAC7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one
SMILESC[C@]1(O)C[C@H](C[C@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O
InChIInChI=1S/C19H20O7/c1-18(22)8-13(24-17(18)21)9-19(2)15(26-19)10-23-12-5-3-11-4-6-16(20)25-14(11)7-12/h3-7,13,15,22H,8-10H2,1-2H3/t13-,15+,18+,19+/m1/s1
InChIKeyUMYAEKVHXDURJS-UVDFWXMISA-N
MW360.36 g/mol
LogP1.79
Rot. Bonds5

About 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one

7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one (PubChem CID 124630714) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one
PubChem CID124630714
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one
SMILESC[C@]1(O)C[C@H](C[C@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O
InChIInChI=1S/C19H20O7/c1-18(22)8-13(24-17(18)21)9-19(2)15(26-19)10-23-12-5-3-11-4-6-16(20)25-14(11)7-12/h3-7,13,15,22H,8-10H2,1-2H3/t13-,15+,18+,19+/m1/s1
InChIKeyUMYAEKVHXDURJS-UVDFWXMISA-N
XLogP1.79
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one?
The IUPAC name of 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) is 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one is C[C@]1(O)C[C@H](C[C@]2(C)O[C@H]2COc2ccc3ccc(=O)oc3c2)OC1=O.
What is the InChIKey of 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one?
The InChIKey is UMYAEKVHXDURJS-UVDFWXMISA-N. The full InChI is InChI=1S/C19H20O7/c1-18(22)8-13(24-17(18)21)9-19(2)15(26-19)10-23-12-5-3-11-4-6-16(20)25-14(11)7-12/h3-7,13,15,22H,8-10H2,1-2H3/t13-,15+,18+,19+/m1/s1.
What are the key properties of 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one?
7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one has a molecular weight of 360.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,3S)-3-[[(2R,4S)-4-hydroxy-4-methyl-5-oxooxolan-2-yl]methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 124630714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).