dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate

C16H22O6 — CID 14120755

IUPACdimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)[C@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C16H22O6/c1-5-10-16(14(18)20-3,15(19)21-4)12-6-8-13(9-7-12)22-11(2)17/h5-6,8,12-13H,1,7,9-10H2,2-4H3/t12-,13-/m0/s1
InChIKeyHUARCXKRJDFARQ-STQMWFEESA-N
MW310.35 g/mol
LogP1.79
Rot. Bonds6

About dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate

dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate (PubChem CID 14120755) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate
PubChem CID14120755
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)[C@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C16H22O6/c1-5-10-16(14(18)20-3,15(19)21-4)12-6-8-13(9-7-12)22-11(2)17/h5-6,8,12-13H,1,7,9-10H2,2-4H3/t12-,13-/m0/s1
InChIKeyHUARCXKRJDFARQ-STQMWFEESA-N
XLogP1.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.79
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

Cespitularin K
CID 16083137
Ethyl Didehydroplakortide Z
CID 10401631
[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 162852586
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
methyl (3S,8S,8aR)-3-acetyloxy-5-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162958858
methyl (3S,8S,8aR)-5-methyl-3-(2-methylpropanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163029327
methyl (3S,8S,8aR)-5-methyl-3-[(2R)-2-methylbutanoyl]oxy-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 163048937
[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 163073128
[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (Z)-octadec-9-enoate
CID 163083051
[(E)-2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate
CID 11750791
(1R,3E,10R)-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
CID 162980006
[(1R,3E,5S,10R)-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
CID 163014369

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate (CID 14120755) is dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)[C@H]1C=C[C@H](OC(C)=O)CC1.
What is the InChIKey of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate?
The InChIKey is HUARCXKRJDFARQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H22O6/c1-5-10-16(14(18)20-3,15(19)21-4)12-6-8-13(9-7-12)22-11(2)17/h5-6,8,12-13H,1,7,9-10H2,2-4H3/t12-,13-/m0/s1.
What are the key properties of dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate?
dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate has a molecular weight of 310.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R,4R)-4-acetyloxycyclohex-2-en-1-yl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 14120755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).