(8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C18H21IO3 — CID 138978297

IUPAC(8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCOc1cc(CCC23C=CC(C[C@@H]2C)OC3=O)c(I)cc1C
InChIInChI=1S/C18H21IO3/c1-11-8-15(19)13(10-16(11)21-3)4-6-18-7-5-14(9-12(18)2)22-17(18)20/h5,7-8,10,12,14H,4,6,9H2,1-3H3/t12-,14?,18?/m0/s1
InChIKeyLWXWCCMTEISGOR-DTVQEZCTSA-N
MW412.27 g/mol
LogP4.05
Rot. Bonds4

About (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

(8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 138978297) has the molecular formula C18H21IO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID138978297
Molecular FormulaC18H21IO3
Molecular Weight412.27 g/mol
Exact Mass412.05
IUPAC Name(8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCOc1cc(CCC23C=CC(C[C@@H]2C)OC3=O)c(I)cc1C
InChIInChI=1S/C18H21IO3/c1-11-8-15(19)13(10-16(11)21-3)4-6-18-7-5-14(9-12(18)2)22-17(18)20/h5,7-8,10,12,14H,4,6,9H2,1-3H3/t12-,14?,18?/m0/s1
InChIKeyLWXWCCMTEISGOR-DTVQEZCTSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 138978297) is (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is COc1cc(CCC23C=CC(C[C@@H]2C)OC3=O)c(I)cc1C.
What is the InChIKey of (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is LWXWCCMTEISGOR-DTVQEZCTSA-N. The full InChI is InChI=1S/C18H21IO3/c1-11-8-15(19)13(10-16(11)21-3)4-6-18-7-5-14(9-12(18)2)22-17(18)20/h5,7-8,10,12,14H,4,6,9H2,1-3H3/t12-,14?,18?/m0/s1.
What are the key properties of (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 412.27 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-4-[2-(2-iodo-5-methoxy-4-methylphenyl)ethyl]-8-methyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 138978297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).