diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate

C18H24O6 — CID 10520856

IUPACdiethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=C[C@]2(C(=O)OC)CC=C[C@@H]2C1
InChIInChI=1S/C18H24O6/c1-4-23-15(19)14(16(20)24-5-2)12-8-10-18(17(21)22-3)9-6-7-13(18)11-12/h6-8,10,12-14H,4-5,9,11H2,1-3H3/t12?,13-,18-/m1/s1
InChIKeyOYZONAAKTMFRAG-CQWUKTPGSA-N
MW336.38 g/mol
LogP2.04
Rot. Bonds6

About diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate

diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate (PubChem CID 10520856) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate
PubChem CID10520856
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namediethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1C=C[C@]2(C(=O)OC)CC=C[C@@H]2C1
InChIInChI=1S/C18H24O6/c1-4-23-15(19)14(16(20)24-5-2)12-8-10-18(17(21)22-3)9-6-7-13(18)11-12/h6-8,10,12-14H,4-5,9,11H2,1-3H3/t12?,13-,18-/m1/s1
InChIKeyOYZONAAKTMFRAG-CQWUKTPGSA-N
XLogP2.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.04
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate?
The IUPAC name of diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate (CID 10520856) is diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1C=C[C@]2(C(=O)OC)CC=C[C@@H]2C1.
What is the InChIKey of diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate?
The InChIKey is OYZONAAKTMFRAG-CQWUKTPGSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-23-15(19)14(16(20)24-5-2)12-8-10-18(17(21)22-3)9-6-7-13(18)11-12/h6-8,10,12-14H,4-5,9,11H2,1-3H3/t12?,13-,18-/m1/s1.
What are the key properties of diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate?
diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate has a molecular weight of 336.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3aS,5R,7aR)-7a-methoxycarbonyl-1,3a,4,5-tetrahydroinden-5-yl]propanedioate is sourced from PubChem (CID 10520856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).