dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate

C14H18O6 — CID 71730003

IUPACdimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23CCCCC13
InChIInChI=1S/C14H18O6/c1-18-11(16)13(12(17)19-2)7-8-10(15)20-14(8)6-4-3-5-9(13)14/h8-9H,3-7H2,1-2H3/t8-,9?,14+/m1/s1
InChIKeyKGCFFBBDNSUTAO-KUNBCXPSSA-N
MW282.29 g/mol
LogP0.82
Rot. Bonds2

About dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate

dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate (PubChem CID 71730003) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate
PubChem CID71730003
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23CCCCC13
InChIInChI=1S/C14H18O6/c1-18-11(16)13(12(17)19-2)7-8-10(15)20-14(8)6-4-3-5-9(13)14/h8-9H,3-7H2,1-2H3/t8-,9?,14+/m1/s1
InChIKeyKGCFFBBDNSUTAO-KUNBCXPSSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.82
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': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate?
The IUPAC name of dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate (CID 71730003) is dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate?
The canonical SMILES for dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2C(=O)O[C@@]23CCCCC13.
What is the InChIKey of dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate?
The InChIKey is KGCFFBBDNSUTAO-KUNBCXPSSA-N. The full InChI is InChI=1S/C14H18O6/c1-18-11(16)13(12(17)19-2)7-8-10(15)20-14(8)6-4-3-5-9(13)14/h8-9H,3-7H2,1-2H3/t8-,9?,14+/m1/s1.
What are the key properties of dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate?
dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2aS,8aR)-2-oxo-3,4a,5,6,7,8-hexahydro-2aH-indeno[3a,3-b]oxete-4,4-dicarboxylate is sourced from PubChem (CID 71730003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).