[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone

C19H18O7 — CID 135881392

IUPAC[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1ccc(O)c(C(=O)[C@@H]2O[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H18O7/c1-22-10-25-12-3-4-14(20)13(9-12)17(21)19-18(26-19)11-2-5-15-16(8-11)24-7-6-23-15/h2-5,8-9,18-20H,6-7,10H2,1H3/t18-,19+/m1/s1
InChIKeyAKPJNFLPPDDSFI-MOPGFXCFSA-N
MW358.35 g/mol
LogP2.47
Rot. Bonds6

About [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone

[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone (PubChem CID 135881392) has the molecular formula C19H18O7 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone
PubChem CID135881392
Molecular FormulaC19H18O7
Molecular Weight358.35 g/mol
Exact Mass358.11
IUPAC Name[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1ccc(O)c(C(=O)[C@@H]2O[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H18O7/c1-22-10-25-12-3-4-14(20)13(9-12)17(21)19-18(26-19)11-2-5-15-16(8-11)24-7-6-23-15/h2-5,8-9,18-20H,6-7,10H2,1H3/t18-,19+/m1/s1
InChIKeyAKPJNFLPPDDSFI-MOPGFXCFSA-N
XLogP2.47
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone?
The IUPAC name of [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone (CID 135881392) is [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone.
What is the SMILES notation for [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone?
The canonical SMILES for [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone is COCOc1ccc(O)c(C(=O)[C@@H]2O[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone?
The InChIKey is AKPJNFLPPDDSFI-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H18O7/c1-22-10-25-12-3-4-14(20)13(9-12)17(21)19-18(26-19)11-2-5-15-16(8-11)24-7-6-23-15/h2-5,8-9,18-20H,6-7,10H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone?
[(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone has a molecular weight of 358.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)oxiran-2-yl]-[2-hydroxy-5-(methoxymethoxy)phenyl]methanone is sourced from PubChem (CID 135881392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).