7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one

C19H20O5 — CID 46831976

IUPAC7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
SMILESC=C(C)[C@H]1O[C@@H]1c1c(OC[C@H]2OC2(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C19H20O5/c1-10(2)16-18(23-16)15-12(21-9-13-19(3,4)24-13)7-5-11-6-8-14(20)22-17(11)15/h5-8,13,16,18H,1,9H2,2-4H3/t13-,16-,18-/m1/s1
InChIKeyUGERORSNMILQIE-MZMPZRCHSA-N
MW328.36 g/mol
LogP3.37
Rot. Bonds5

About 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one

7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one (PubChem CID 46831976) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one.

Molecular Properties

Compound Name7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
PubChem CID46831976
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
SMILESC=C(C)[C@H]1O[C@@H]1c1c(OC[C@H]2OC2(C)C)ccc2ccc(=O)oc12
InChIInChI=1S/C19H20O5/c1-10(2)16-18(23-16)15-12(21-9-13-19(3,4)24-13)7-5-11-6-8-14(20)22-17(11)15/h5-8,13,16,18H,1,9H2,2-4H3/t13-,16-,18-/m1/s1
InChIKeyUGERORSNMILQIE-MZMPZRCHSA-N
XLogP3.37
TPSA64.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one?
The IUPAC name of 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one (CID 46831976) is 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one.
What is the SMILES notation for 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one?
The canonical SMILES for 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one is C=C(C)[C@H]1O[C@@H]1c1c(OC[C@H]2OC2(C)C)ccc2ccc(=O)oc12.
What is the InChIKey of 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one?
The InChIKey is UGERORSNMILQIE-MZMPZRCHSA-N. The full InChI is InChI=1S/C19H20O5/c1-10(2)16-18(23-16)15-12(21-9-13-19(3,4)24-13)7-5-11-6-8-14(20)22-17(11)15/h5-8,13,16,18H,1,9H2,2-4H3/t13-,16-,18-/m1/s1.
What are the key properties of 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one?
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one has a molecular weight of 328.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one is sourced from PubChem (CID 46831976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).