tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate

C20H24O8 — CID 135054538

IUPACtetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3[C@@H]2C1
InChIInChI=1S/C20H24O8/c1-25-15(21)19(16(22)26-2)7-11-5-6-12-8-20(17(23)27-3,18(24)28-4)10-14(12)13(11)9-19/h5-6,13-14H,7-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyWPQJXEMSNCTRSN-ZIAGYGMSSA-N
MW392.40 g/mol
LogP1.34
Rot. Bonds4

About tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate

tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate (PubChem CID 135054538) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
PubChem CID135054538
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Nametetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=CC=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3[C@@H]2C1
InChIInChI=1S/C20H24O8/c1-25-15(21)19(16(22)26-2)7-11-5-6-12-8-20(17(23)27-3,18(24)28-4)10-14(12)13(11)9-19/h5-6,13-14H,7-10H2,1-4H3/t13-,14-/m1/s1
InChIKeyWPQJXEMSNCTRSN-ZIAGYGMSSA-N
XLogP1.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The IUPAC name of tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate (CID 135054538) is tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The canonical SMILES for tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate is COC(=O)C1(C(=O)OC)CC2=CC=C3CC(C(=O)OC)(C(=O)OC)C[C@H]3[C@@H]2C1.
What is the InChIKey of tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
The InChIKey is WPQJXEMSNCTRSN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24O8/c1-25-15(21)19(16(22)26-2)7-11-5-6-12-8-20(17(23)27-3,18(24)28-4)10-14(12)13(11)9-19/h5-6,13-14H,7-10H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate?
tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate has a molecular weight of 392.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (8aS,8bS)-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate is sourced from PubChem (CID 135054538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).