ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate

C18H18O6 — CID 22364456

IUPACethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
SMILESCCOC(=O)Oc1cc2c(c(OCc3ccccc3)c1)OCCO2
InChIInChI=1S/C18H18O6/c1-2-20-18(19)24-14-10-15-17(22-9-8-21-15)16(11-14)23-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyKUKOWRJKCHNJBS-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.57
Rot. Bonds5

About ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate

ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate (PubChem CID 22364456) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate.

Molecular Properties

Compound Nameethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
PubChem CID22364456
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Nameethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate
SMILESCCOC(=O)Oc1cc2c(c(OCc3ccccc3)c1)OCCO2
InChIInChI=1S/C18H18O6/c1-2-20-18(19)24-14-10-15-17(22-9-8-21-15)16(11-14)23-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyKUKOWRJKCHNJBS-UHFFFAOYSA-N
XLogP3.57
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine
CID 22924630
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
(7-phenylmethoxy-1,3-benzodioxol-5-yl)methanol
CID 91828142
5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene
CID 123448415
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385394
10,41-bis(phenylmethoxy)-12,18,33,39-tetraoxa-25,26-diazaheptacyclo[38.8.0.02,11.03,8.019,24.027,32.043,48]octatetraconta-1(40),2(11),3,5,7,9,19,21,23,25,27,29,31,41,43,45,47-heptadecaene
CID 54577288
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593

Frequently Asked Questions

What is the IUPAC name of ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate?
The IUPAC name of ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate (CID 22364456) is ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate.
What is the SMILES notation for ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate?
The canonical SMILES for ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate is CCOC(=O)Oc1cc2c(c(OCc3ccccc3)c1)OCCO2.
What is the InChIKey of ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate?
The InChIKey is KUKOWRJKCHNJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-2-20-18(19)24-14-10-15-17(22-9-8-21-15)16(11-14)23-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3.
What are the key properties of ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate?
ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate has a molecular weight of 330.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl) carbonate is sourced from PubChem (CID 22364456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).