dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate

C12H16O6 — CID 11149525

IUPACdimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](OC(C)=O)C1
InChIInChI=1S/C12H16O6/c1-7(13)18-9-5-4-8(6-9)10(11(14)16-2)12(15)17-3/h4-5,8-10H,6H2,1-3H3/t8-,9+/m1/s1
InChIKeyYYLAITZVMQJHPW-BDAKNGLRSA-N
MW256.25 g/mol
LogP0.46
Rot. Bonds4

About dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate

dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate (PubChem CID 11149525) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
PubChem CID11149525
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](OC(C)=O)C1
InChIInChI=1S/C12H16O6/c1-7(13)18-9-5-4-8(6-9)10(11(14)16-2)12(15)17-3/h4-5,8-10H,6H2,1-3H3/t8-,9+/m1/s1
InChIKeyYYLAITZVMQJHPW-BDAKNGLRSA-N
XLogP0.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]-4-[(2-methylpropan-2-yl)oxy]-3-oxobutanoate
CID 394628
dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
CID 11264353
Methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14917437
Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
8-(Methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53819198
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134892580
diethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 134963877
methyl (3S,3aR,7R,7aR)-7-methoxy-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate
CID 134979333
methyl (1R,2S,6S)-2-acetyloxy-6-methylcyclohex-3-ene-1-carboxylate
CID 134980027
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
methyl (1R,4S,5S,8S)-8-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
CID 139265817

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate (CID 11149525) is dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](OC(C)=O)C1.
What is the InChIKey of dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate?
The InChIKey is YYLAITZVMQJHPW-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)18-9-5-4-8(6-9)10(11(14)16-2)12(15)17-3/h4-5,8-10H,6H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate?
dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate has a molecular weight of 256.25 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate is sourced from PubChem (CID 11149525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).