methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate

C15H22O6 — CID 132607009

IUPACmethyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate
SMILESCCCCCCCC(O)=C1C(=O)C[C@H](C(=O)OC)OC1=O
InChIInChI=1S/C15H22O6/c1-3-4-5-6-7-8-10(16)13-11(17)9-12(14(18)20-2)21-15(13)19/h12,16H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyAJCMSBHSIFWKJS-GFCCVEGCSA-N
MW298.34 g/mol
LogP2.22
Rot. Bonds7

About methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate

methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate (PubChem CID 132607009) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate
PubChem CID132607009
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Namemethyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate
SMILESCCCCCCCC(O)=C1C(=O)C[C@H](C(=O)OC)OC1=O
InChIInChI=1S/C15H22O6/c1-3-4-5-6-7-8-10(16)13-11(17)9-12(14(18)20-2)21-15(13)19/h12,16H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyAJCMSBHSIFWKJS-GFCCVEGCSA-N
XLogP2.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate?
The IUPAC name of methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate (CID 132607009) is methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate.
What is the SMILES notation for methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate?
The canonical SMILES for methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate is CCCCCCCC(O)=C1C(=O)C[C@H](C(=O)OC)OC1=O.
What is the InChIKey of methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate?
The InChIKey is AJCMSBHSIFWKJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-4-5-6-7-8-10(16)13-11(17)9-12(14(18)20-2)21-15(13)19/h12,16H,3-9H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate?
methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-(1-hydroxyoctylidene)-4,6-dioxooxane-2-carboxylate is sourced from PubChem (CID 132607009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).