diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate

C19H26O7 — CID 166753534

IUPACdiethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC2(O)[C@H](C)C(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C19H26O7/c1-4-24-16(21)14(17(22)25-5-2)12-10-18(23)11(3)15(20)26-19(18)9-7-6-8-13(12)19/h6-7,11-14,23H,4-5,8-10H2,1-3H3/t11-,12?,13-,18?,19-/m1/s1
InChIKeyLBJPQLFTJSYYBC-MQMDFVOESA-N
MW366.41 g/mol
LogP1.38
Rot. Bonds5

About diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate

diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate (PubChem CID 166753534) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate
PubChem CID166753534
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Namediethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC2(O)[C@H](C)C(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C19H26O7/c1-4-24-16(21)14(17(22)25-5-2)12-10-18(23)11(3)15(20)26-19(18)9-7-6-8-13(12)19/h6-7,11-14,23H,4-5,8-10H2,1-3H3/t11-,12?,13-,18?,19-/m1/s1
InChIKeyLBJPQLFTJSYYBC-MQMDFVOESA-N
XLogP1.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate?
The IUPAC name of diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate (CID 166753534) is diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C1CC2(O)[C@H](C)C(=O)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate?
The InChIKey is LBJPQLFTJSYYBC-MQMDFVOESA-N. The full InChI is InChI=1S/C19H26O7/c1-4-24-16(21)14(17(22)25-5-2)12-10-18(23)11(3)15(20)26-19(18)9-7-6-8-13(12)19/h6-7,11-14,23H,4-5,8-10H2,1-3H3/t11-,12?,13-,18?,19-/m1/s1.
What are the key properties of diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate?
diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate has a molecular weight of 366.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S,5aR,9aR)-3a-hydroxy-3-methyl-2-oxo-3,4,5,5a,6,9-hexahydroindeno[3a,3-b]furan-5-yl]propanedioate is sourced from PubChem (CID 166753534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).