cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid

C16H18O5 — CID 26595670

IUPACcis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18O5/c17-15(11-3-1-2-4-12(11)16(18)19)10-5-6-13-14(9-10)21-8-7-20-13/h5-6,9,11-12H,1-4,7-8H2,(H,18,19)/t11-,12+/m1/s1
InChIKeyHDNBBWIZNGYMBS-NEPJUHHUSA-N
MW290.31 g/mol
LogP2.53
Rot. Bonds3

About cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 26595670) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID26595670
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namecis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H18O5/c17-15(11-3-1-2-4-12(11)16(18)19)10-5-6-13-14(9-10)21-8-7-20-13/h5-6,9,11-12H,1-4,7-8H2,(H,18,19)/t11-,12+/m1/s1
InChIKeyHDNBBWIZNGYMBS-NEPJUHHUSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
(2-aminocyclopentyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116580186
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 842313
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
2-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylic acid
CID 116918567
(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116587227
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid (CID 26595670) is cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is HDNBBWIZNGYMBS-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18O5/c17-15(11-3-1-2-4-12(11)16(18)19)10-5-6-13-14(9-10)21-8-7-20-13/h5-6,9,11-12H,1-4,7-8H2,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 26595670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).