[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

C18H24O5 — CID 97320488

IUPAC[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESC[C@@]1(COC(=O)CCc2ccc3c(c2)OCCCO3)CCCO1
InChIInChI=1S/C18H24O5/c1-18(8-2-11-23-18)13-22-17(19)7-5-14-4-6-15-16(12-14)21-10-3-9-20-15/h4,6,12H,2-3,5,7-11,13H2,1H3/t18-/m0/s1
InChIKeyOYQYLPKXBGWCTN-SFHVURJKSA-N
MW320.39 g/mol
LogP2.89
Rot. Bonds5

About [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate

[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (PubChem CID 97320488) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.

Molecular Properties

Compound Name[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
PubChem CID97320488
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
SMILESC[C@@]1(COC(=O)CCc2ccc3c(c2)OCCCO3)CCCO1
InChIInChI=1S/C18H24O5/c1-18(8-2-11-23-18)13-22-17(19)7-5-14-4-6-15-16(12-14)21-10-3-9-20-15/h4,6,12H,2-3,5,7-11,13H2,1H3/t18-/m0/s1
InChIKeyOYQYLPKXBGWCTN-SFHVURJKSA-N
XLogP2.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate with MolForge

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Related Compounds

3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
1-phenylethyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944146
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
(2-chlorophenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944057
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46662046
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3-methyl-2,8-diazaspiro[4.5]decan-2-yl)butan-1-one
CID 167935045

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The IUPAC name of [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate (CID 97320488) is [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate.
What is the SMILES notation for [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The canonical SMILES for [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is C[C@@]1(COC(=O)CCc2ccc3c(c2)OCCCO3)CCCO1.
What is the InChIKey of [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
The InChIKey is OYQYLPKXBGWCTN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24O5/c1-18(8-2-11-23-18)13-22-17(19)7-5-14-4-6-15-16(12-14)21-10-3-9-20-15/h4,6,12H,2-3,5,7-11,13H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate?
[(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate has a molecular weight of 320.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyloxolan-2-yl]methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate is sourced from PubChem (CID 97320488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).