(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one

C17H25IO3 — CID 71544736

IUPAC(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one
SMILESCCOC1CCC2=C(C[C@@H]3CCCC(=O)[C@]23CCCI)O1
InChIInChI=1S/C17H25IO3/c1-2-20-16-8-7-13-14(21-16)11-12-5-3-6-15(19)17(12,13)9-4-10-18/h12,16H,2-11H2,1H3/t12-,16?,17-/m0/s1
InChIKeyMWUZQNQSBIRSSL-VUOHQMJNSA-N
MW404.29 g/mol
LogP4.39
Rot. Bonds5

About (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one

(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one (PubChem CID 71544736) has the molecular formula C17H25IO3 and a molecular weight of 404.29 g/mol. Its IUPAC name is (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one.

Molecular Properties

Compound Name(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one
PubChem CID71544736
Molecular FormulaC17H25IO3
Molecular Weight404.29 g/mol
Exact Mass404.08
IUPAC Name(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one
SMILESCCOC1CCC2=C(C[C@@H]3CCCC(=O)[C@]23CCCI)O1
InChIInChI=1S/C17H25IO3/c1-2-20-16-8-7-13-14(21-16)11-12-5-3-6-15(19)17(12,13)9-4-10-18/h12,16H,2-11H2,1H3/t12-,16?,17-/m0/s1
InChIKeyMWUZQNQSBIRSSL-VUOHQMJNSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one?
The IUPAC name of (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one (CID 71544736) is (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one.
What is the SMILES notation for (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one?
The canonical SMILES for (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one is CCOC1CCC2=C(C[C@@H]3CCCC(=O)[C@]23CCCI)O1.
What is the InChIKey of (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one?
The InChIKey is MWUZQNQSBIRSSL-VUOHQMJNSA-N. The full InChI is InChI=1S/C17H25IO3/c1-2-20-16-8-7-13-14(21-16)11-12-5-3-6-15(19)17(12,13)9-4-10-18/h12,16H,2-11H2,1H3/t12-,16?,17-/m0/s1.
What are the key properties of (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one?
(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one has a molecular weight of 404.29 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one is sourced from PubChem (CID 71544736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).