ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate

C18H18O7 — CID 6931801

IUPACethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(O)c(C[C@H]3CO3)cc(C[C@@H]3CO3)c2o1
InChIInChI=1S/C18H18O7/c1-2-22-18(21)14-6-13(19)15-16(20)9(4-11-7-23-11)3-10(17(15)25-14)5-12-8-24-12/h3,6,11-12,20H,2,4-5,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyXWPORILQNZQHJZ-NWDGAFQWSA-N
MW346.34 g/mol
LogP1.56
Rot. Bonds6

About ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate

ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate (PubChem CID 6931801) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate
PubChem CID6931801
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Nameethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(O)c(C[C@H]3CO3)cc(C[C@@H]3CO3)c2o1
InChIInChI=1S/C18H18O7/c1-2-22-18(21)14-6-13(19)15-16(20)9(4-11-7-23-11)3-10(17(15)25-14)5-12-8-24-12/h3,6,11-12,20H,2,4-5,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyXWPORILQNZQHJZ-NWDGAFQWSA-N
XLogP1.56
TPSA101.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate (CID 6931801) is ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2c(O)c(C[C@H]3CO3)cc(C[C@@H]3CO3)c2o1.
What is the InChIKey of ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate?
The InChIKey is XWPORILQNZQHJZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H18O7/c1-2-22-18(21)14-6-13(19)15-16(20)9(4-11-7-23-11)3-10(17(15)25-14)5-12-8-24-12/h3,6,11-12,20H,2,4-5,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate?
ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-6-[[(2S)-oxiran-2-yl]methyl]-8-[[(2R)-oxiran-2-yl]methyl]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 6931801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).