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

C18H27IO3 — CID 71545892

IUPAC(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one
SMILESCCOC1CCC2=C(C[C@@H]3CC(C)CC(=O)[C@]23CCCI)O1
InChIInChI=1S/C18H27IO3/c1-3-21-17-6-5-14-15(22-17)11-13-9-12(2)10-16(20)18(13,14)7-4-8-19/h12-13,17H,3-11H2,1-2H3/t12?,13-,17?,18-/m0/s1
InChIKeyVWVCBKVGQWLSHJ-CWURRWRDSA-N
MW418.32 g/mol
LogP4.63
Rot. Bonds5

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

(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one (PubChem CID 71545892) has the molecular formula C18H27IO3 and a molecular weight of 418.32 g/mol. Its IUPAC name is (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-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)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one
PubChem CID71545892
Molecular FormulaC18H27IO3
Molecular Weight418.32 g/mol
Exact Mass418.10
IUPAC Name(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one
SMILESCCOC1CCC2=C(C[C@@H]3CC(C)CC(=O)[C@]23CCCI)O1
InChIInChI=1S/C18H27IO3/c1-3-21-17-6-5-14-15(22-17)11-13-9-12(2)10-16(20)18(13,14)7-4-8-19/h12-13,17H,3-11H2,1-2H3/t12?,13-,17?,18-/m0/s1
InChIKeyVWVCBKVGQWLSHJ-CWURRWRDSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.63
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)-7-methyl-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)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one (CID 71545892) is (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-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)-7-methyl-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)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one is CCOC1CCC2=C(C[C@@H]3CC(C)CC(=O)[C@]23CCCI)O1.
What is the InChIKey of (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one?
The InChIKey is VWVCBKVGQWLSHJ-CWURRWRDSA-N. The full InChI is InChI=1S/C18H27IO3/c1-3-21-17-6-5-14-15(22-17)11-13-9-12(2)10-16(20)18(13,14)7-4-8-19/h12-13,17H,3-11H2,1-2H3/t12?,13-,17?,18-/m0/s1.
What are the key properties of (4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one?
(4bS,8aS)-2-ethoxy-4b-(3-iodopropyl)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one has a molecular weight of 418.32 g/mol, XLogP of 4.63, 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)-7-methyl-2,3,4,6,7,8,8a,9-octahydroindeno[2,1-b]pyran-5-one is sourced from PubChem (CID 71545892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).