[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C14H18O7 — CID 54315813

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCC(CO)(CO)CO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O7/c15-6-14(7-16,8-17)9-21-13(18)10-1-2-11-12(5-10)20-4-3-19-11/h1-2,5,15-17H,3-4,6-9H2
InChIKeySOBSOBDETZPREW-UHFFFAOYSA-N
MW298.29 g/mol
LogP-0.42
Rot. Bonds6

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 54315813) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID54315813
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCC(CO)(CO)CO)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O7/c15-6-14(7-16,8-17)9-21-13(18)10-1-2-11-12(5-10)20-4-3-19-11/h1-2,5,15-17H,3-4,6-9H2
InChIKeySOBSOBDETZPREW-UHFFFAOYSA-N
XLogP-0.42
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580378
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491231

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 54315813) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(OCC(CO)(CO)CO)c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is SOBSOBDETZPREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c15-6-14(7-16,8-17)9-21-13(18)10-1-2-11-12(5-10)20-4-3-19-11/h1-2,5,15-17H,3-4,6-9H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 298.29 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 54315813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).