dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate

C16H24O6 — CID 10859918

IUPACdimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC[C@H](C(C)(C)C(=O)OC)C1
InChIInChI=1S/C16H24O6/c1-16(2,15(19)22-5)11-8-6-7-10(9-11)12(13(17)20-3)14(18)21-4/h6-7,10-12H,8-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyZDURZJHUGUHNSZ-MNOVXSKESA-N
MW312.36 g/mol
LogP1.73
Rot. Bonds5

About dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate

dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate (PubChem CID 10859918) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
PubChem CID10859918
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namedimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CC[C@H](C(C)(C)C(=O)OC)C1
InChIInChI=1S/C16H24O6/c1-16(2,15(19)22-5)11-8-6-7-10(9-11)12(13(17)20-3)14(18)21-4/h6-7,10-12H,8-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyZDURZJHUGUHNSZ-MNOVXSKESA-N
XLogP1.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.73
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-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate (CID 10859918) is dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CC[C@H](C(C)(C)C(=O)OC)C1.
What is the InChIKey of dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate?
The InChIKey is ZDURZJHUGUHNSZ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H24O6/c1-16(2,15(19)22-5)11-8-6-7-10(9-11)12(13(17)20-3)14(18)21-4/h6-7,10-12H,8-9H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate?
dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate has a molecular weight of 312.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,5S)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohex-2-en-1-yl]propanedioate is sourced from PubChem (CID 10859918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).