methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

C12H14O5 — CID 10514060

IUPACmethyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESCOC(=O)[C@]12CC(=O)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C12H14O5/c1-16-11(15)12-4-7(13)2-6(12)3-8-9(12)5-17-10(8)14/h6,8-9H,2-5H2,1H3/t6-,8-,9-,12+/m0/s1
InChIKeyWQNNFRUNAGBWLS-HAVGOBCSSA-N
MW238.24 g/mol
LogP0.32
Rot. Bonds1

About methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate

methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (PubChem CID 10514060) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
PubChem CID10514060
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namemethyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate
SMILESCOC(=O)[C@]12CC(=O)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12
InChIInChI=1S/C12H14O5/c1-16-11(15)12-4-7(13)2-6(12)3-8-9(12)5-17-10(8)14/h6,8-9H,2-5H2,1H3/t6-,8-,9-,12+/m0/s1
InChIKeyWQNNFRUNAGBWLS-HAVGOBCSSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The IUPAC name of methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate (CID 10514060) is methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate.
What is the SMILES notation for methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The canonical SMILES for methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is COC(=O)[C@]12CC(=O)C[C@H]1C[C@@H]1C(=O)OC[C@@H]12.
What is the InChIKey of methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
The InChIKey is WQNNFRUNAGBWLS-HAVGOBCSSA-N. The full InChI is InChI=1S/C12H14O5/c1-16-11(15)12-4-7(13)2-6(12)3-8-9(12)5-17-10(8)14/h6,8-9H,2-5H2,1H3/t6-,8-,9-,12+/m0/s1.
What are the key properties of methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate?
methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bR,6aR,7aS)-1,5-dioxo-3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-3b-carboxylate is sourced from PubChem (CID 10514060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).