oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate

C18H24O5 — CID 60603510

IUPACoxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OCC1CCCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H24O5/c1-18(2,17(19)23-12-14-5-3-4-8-20-14)13-6-7-15-16(11-13)22-10-9-21-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3
InChIKeyGIOJPCMRHZTEIC-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.85
Rot. Bonds4

About oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate

oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate (PubChem CID 60603510) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate
PubChem CID60603510
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameoxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate
SMILESCC(C)(C(=O)OCC1CCCCO1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H24O5/c1-18(2,17(19)23-12-14-5-3-4-8-20-14)13-6-7-15-16(11-13)22-10-9-21-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3
InChIKeyGIOJPCMRHZTEIC-UHFFFAOYSA-N
XLogP2.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

but-2-enyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate
CID 76878419
N-cyclooctyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52794924
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95271481
oxan-2-ylmethyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799046
N-[[(2S,3S)-2-tert-butyloxan-3-yl]methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 99809011
2-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 60998760
methyl 2-(cyclopropylmethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 61001719
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113197929
oxan-2-ylmethyl 4-methyl-3-sulfamoylbenzoate
CID 60730484
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(ethylamino)ethyl]-2-methylpropanamide
CID 119504951

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate?
The IUPAC name of oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate (CID 60603510) is oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate.
What is the SMILES notation for oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate?
The canonical SMILES for oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate is CC(C)(C(=O)OCC1CCCCO1)c1ccc2c(c1)OCCO2.
What is the InChIKey of oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate?
The InChIKey is GIOJPCMRHZTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-18(2,17(19)23-12-14-5-3-4-8-20-14)13-6-7-15-16(11-13)22-10-9-21-15/h6-7,11,14H,3-5,8-10,12H2,1-2H3.
What are the key properties of oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate?
oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate has a molecular weight of 320.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoate is sourced from PubChem (CID 60603510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).