dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate

C20H26O10 — CID 11796668

IUPACdimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)CC[C@@]1(C(=O)OC)C(=O)C[C@H]2[C@@H]1CC(=O)[C@@]2(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H26O10/c1-27-15(23)5-7-19(17(25)29-3)11-9-14(22)20(18(26)30-4,8-6-16(24)28-2)12(11)10-13(19)21/h11-12H,5-10H2,1-4H3/t11-,12-,19-,20-/m0/s1
InChIKeyWNWXRRSKQUYLTL-HIGYNYDNSA-N
MW426.42 g/mol
LogP0.39
Rot. Bonds8

About dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate

dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate (PubChem CID 11796668) has the molecular formula C20H26O10 and a molecular weight of 426.42 g/mol. Its IUPAC name is dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
PubChem CID11796668
Molecular FormulaC20H26O10
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Namedimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate
SMILESCOC(=O)CC[C@@]1(C(=O)OC)C(=O)C[C@H]2[C@@H]1CC(=O)[C@@]2(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H26O10/c1-27-15(23)5-7-19(17(25)29-3)11-9-14(22)20(18(26)30-4,8-6-16(24)28-2)12(11)10-13(19)21/h11-12H,5-10H2,1-4H3/t11-,12-,19-,20-/m0/s1
InChIKeyWNWXRRSKQUYLTL-HIGYNYDNSA-N
XLogP0.39
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The IUPAC name of dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate (CID 11796668) is dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate is COC(=O)CC[C@@]1(C(=O)OC)C(=O)C[C@H]2[C@@H]1CC(=O)[C@@]2(CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
The InChIKey is WNWXRRSKQUYLTL-HIGYNYDNSA-N. The full InChI is InChI=1S/C20H26O10/c1-27-15(23)5-7-19(17(25)29-3)11-9-14(22)20(18(26)30-4,8-6-16(24)28-2)12(11)10-13(19)21/h11-12H,5-10H2,1-4H3/t11-,12-,19-,20-/m0/s1.
What are the key properties of dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate?
dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate has a molecular weight of 426.42 g/mol, XLogP of 0.39, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3aS,4S,6aS)-1,4-bis(3-methoxy-3-oxopropyl)-2,5-dioxo-3,3a,6,6a-tetrahydropentalene-1,4-dicarboxylate is sourced from PubChem (CID 11796668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).