6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one

C16H18O6 — CID 12073785

IUPAC6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one
SMILESCOCOc1cc2oc(=O)ccc2cc1[C@H]1O[C@H]1C(C)(C)O
InChIInChI=1S/C16H18O6/c1-16(2,18)15-14(22-15)10-6-9-4-5-13(17)21-11(9)7-12(10)20-8-19-3/h4-7,14-15,18H,8H2,1-3H3/t14-,15-/m1/s1
InChIKeyLPULLPVYPCAYNC-HUUCEWRRSA-N
MW306.31 g/mol
LogP1.99
Rot. Bonds5

About 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one

6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one (PubChem CID 12073785) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one.

Molecular Properties

Compound Name6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one
PubChem CID12073785
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one
SMILESCOCOc1cc2oc(=O)ccc2cc1[C@H]1O[C@H]1C(C)(C)O
InChIInChI=1S/C16H18O6/c1-16(2,18)15-14(22-15)10-6-9-4-5-13(17)21-11(9)7-12(10)20-8-19-3/h4-7,14-15,18H,8H2,1-3H3/t14-,15-/m1/s1
InChIKeyLPULLPVYPCAYNC-HUUCEWRRSA-N
XLogP1.99
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one?
The IUPAC name of 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one (CID 12073785) is 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one.
What is the SMILES notation for 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one?
The canonical SMILES for 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one is COCOc1cc2oc(=O)ccc2cc1[C@H]1O[C@H]1C(C)(C)O.
What is the InChIKey of 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one?
The InChIKey is LPULLPVYPCAYNC-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H18O6/c1-16(2,18)15-14(22-15)10-6-9-4-5-13(17)21-11(9)7-12(10)20-8-19-3/h4-7,14-15,18H,8H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one?
6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one has a molecular weight of 306.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R)-3-(2-hydroxypropan-2-yl)oxiran-2-yl]-7-(methoxymethoxy)chromen-2-one is sourced from PubChem (CID 12073785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).