(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

C18H16O6 — CID 170729691

IUPAC(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESO=Cc1c(C(=O)O)ccc2c1OC[C@H](COCc1ccccc1)O2
InChIInChI=1S/C18H16O6/c19-8-15-14(18(20)21)6-7-16-17(15)23-11-13(24-16)10-22-9-12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H,20,21)/t13-/m0/s1
InChIKeyGVXKARUTQZJUJT-ZDUSSCGKSA-N
MW328.32 g/mol
LogP2.55
Rot. Bonds6

About (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 170729691) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID170729691
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESO=Cc1c(C(=O)O)ccc2c1OC[C@H](COCc1ccccc1)O2
InChIInChI=1S/C18H16O6/c19-8-15-14(18(20)21)6-7-16-17(15)23-11-13(24-16)10-22-9-12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H,20,21)/t13-/m0/s1
InChIKeyGVXKARUTQZJUJT-ZDUSSCGKSA-N
XLogP2.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one
CID 170729157
3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid
CID 91081623
7-formyl-3-methyl-3-(3-phenylmethoxypropyl)-2H-1-benzofuran-6-carboxylic acid
CID 171529627
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59079757
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 162153923
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 59016592
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 68778174
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)benzoic acid
CID 43214838
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333

Frequently Asked Questions

What is the IUPAC name of (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 170729691) is (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is O=Cc1c(C(=O)O)ccc2c1OC[C@H](COCc1ccccc1)O2.
What is the InChIKey of (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is GVXKARUTQZJUJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16O6/c19-8-15-14(18(20)21)6-7-16-17(15)23-11-13(24-16)10-22-9-12-4-2-1-3-5-12/h1-8,13H,9-11H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 170729691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).