3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one

C16H16O7 — CID 56657459

IUPAC3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one
SMILESCOc1cccc2c1C(=O)C1(O2)OC1(CO)C1OC(=O)CC1C
InChIInChI=1S/C16H16O7/c1-8-6-11(18)21-14(8)15(7-17)16(23-15)13(19)12-9(20-2)4-3-5-10(12)22-16/h3-5,8,14,17H,6-7H2,1-2H3
InChIKeyNNECITJDSWIVBY-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.68
Rot. Bonds3

About 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one

3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one (PubChem CID 56657459) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one.

Molecular Properties

Compound Name3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one
PubChem CID56657459
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one
SMILESCOc1cccc2c1C(=O)C1(O2)OC1(CO)C1OC(=O)CC1C
InChIInChI=1S/C16H16O7/c1-8-6-11(18)21-14(8)15(7-17)16(23-15)13(19)12-9(20-2)4-3-5-10(12)22-16/h3-5,8,14,17H,6-7H2,1-2H3
InChIKeyNNECITJDSWIVBY-UHFFFAOYSA-N
XLogP0.68
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.68
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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Related Compounds

(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
(2S)-5-hydroxy-6-[(2S)-5-hydroxy-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-8-yl]-2-(hydroxymethyl)-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 73293668
5-methoxy-2,2-dimethyl-3H-chromen-4-one
CID 11790374
5-hydroxy-2-(hydroxymethyl)-2-[3-(hydroxymethyl)-5-oxooxolan-2-yl]-3H-chromen-4-one
CID 163153591
3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397
3-(4-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 117198928
(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
CID 11464404
tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641
[1-(hydroxymethyl)-2-(5-methoxy-2,2-dimethyl-4-oxo-1,3-benzodioxin-8-yl)cyclopropyl]boronic acid
CID 147184979

Frequently Asked Questions

What is the IUPAC name of 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one?
The IUPAC name of 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one (CID 56657459) is 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one.
What is the SMILES notation for 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one?
The canonical SMILES for 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one is COc1cccc2c1C(=O)C1(O2)OC1(CO)C1OC(=O)CC1C.
What is the InChIKey of 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one?
The InChIKey is NNECITJDSWIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-8-6-11(18)21-14(8)15(7-17)16(23-15)13(19)12-9(20-2)4-3-5-10(12)22-16/h3-5,8,14,17H,6-7H2,1-2H3.
What are the key properties of 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one?
3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one has a molecular weight of 320.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(hydroxymethyl)-4-methoxy-3'-(3-methyl-5-oxooxolan-2-yl)spiro[1-benzofuran-2,2'-oxirane]-3-one is sourced from PubChem (CID 56657459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).