dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate

C22H32O6 — CID 11153571

IUPACdimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C=C=C(C)C)(C(=O)OC)[C@H]1C=C[C@H](C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C22H32O6/c1-15(2)13-14-22(19(24)26-6,20(25)27-7)17-10-8-9-16(11-12-17)18(23)28-21(3,4)5/h11-12,14,16-17H,8-10H2,1-7H3/t16-,17-/m1/s1
InChIKeyMJDWUEIUZFQWHF-IAGOWNOFSA-N
MW392.49 g/mol
LogP3.75
Rot. Bonds5

About dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate

dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate (PubChem CID 11153571) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate
PubChem CID11153571
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namedimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C=C=C(C)C)(C(=O)OC)[C@H]1C=C[C@H](C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C22H32O6/c1-15(2)13-14-22(19(24)26-6,20(25)27-7)17-10-8-9-16(11-12-17)18(23)28-21(3,4)5/h11-12,14,16-17H,8-10H2,1-7H3/t16-,17-/m1/s1
InChIKeyMJDWUEIUZFQWHF-IAGOWNOFSA-N
XLogP3.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate (CID 11153571) is dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate is COC(=O)C(C=C=C(C)C)(C(=O)OC)[C@H]1C=C[C@H](C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate?
The InChIKey is MJDWUEIUZFQWHF-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H32O6/c1-15(2)13-14-22(19(24)26-6,20(25)27-7)17-10-8-9-16(11-12-17)18(23)28-21(3,4)5/h11-12,14,16-17H,8-10H2,1-7H3/t16-,17-/m1/s1.
What are the key properties of dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate?
dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate has a molecular weight of 392.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbuta-1,2-dienyl)-2-[(1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohept-2-en-1-yl]propanedioate is sourced from PubChem (CID 11153571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).