(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one

C18H16O5 — CID 170729157

IUPAC(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one
SMILESO=C1OCc2c1ccc1c2OC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C18H16O5/c19-18-14-6-7-16-17(15(14)11-22-18)21-10-13(23-16)9-20-8-12-4-2-1-3-5-12/h1-7,13H,8-11H2/t13-/m0/s1
InChIKeyDQZWBFFJEAMTFE-ZDUSSCGKSA-N
MW312.32 g/mol
LogP2.71
Rot. Bonds4

About (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one

(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one (PubChem CID 170729157) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one
PubChem CID170729157
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one
SMILESO=C1OCc2c1ccc1c2OC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C18H16O5/c19-18-14-6-7-16-17(15(14)11-22-18)21-10-13(23-16)9-20-8-12-4-2-1-3-5-12/h1-7,13H,8-11H2/t13-/m0/s1
InChIKeyDQZWBFFJEAMTFE-ZDUSSCGKSA-N
XLogP2.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 170729691
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
3-[(2R)-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]propane-1-sulfonic acid
CID 91081623
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
(5S)-3-phenyl-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 124582958
(3S,5S)-3-(methoxymethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 10858400
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59079757
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-one
CID 15893535
(6S)-3-hydroxy-6-(phenylmethoxymethyl)oxan-2-one
CID 67831333
(4S,6R)-4-ethenyl-6-(phenylmethoxymethyl)oxan-2-one
CID 14667665

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one?
The IUPAC name of (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one (CID 170729157) is (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one.
What is the SMILES notation for (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one?
The canonical SMILES for (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one is O=C1OCc2c1ccc1c2OC[C@H](COCc2ccccc2)O1.
What is the InChIKey of (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one?
The InChIKey is DQZWBFFJEAMTFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16O5/c19-18-14-6-7-16-17(15(14)11-22-18)21-10-13(23-16)9-20-8-12-4-2-1-3-5-12/h1-7,13H,8-11H2/t13-/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one?
(3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one has a molecular weight of 312.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxymethyl)-3,9-dihydro-2H-furo[3,4-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 170729157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).