(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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Related Compounds

(1S,8R,9S)-5-methoxy-4,8-dimethyl-10-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 46846153
2-[(2,5-dimethoxy-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927040
1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
[1-[(2,5-dimethoxy-4-methylphenyl)methyl]cyclopropyl]methanol
CID 116928883
4-[(2,5-dimethoxy-4-methylphenyl)methyl]cyclohexan-1-amine
CID 116926249
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
8-methoxy-2,2,6,9-tetramethyl-5,6-dihydro-4H-1-benzoxocin-3-one
CID 11402783
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
1-hept-3-ynyl-4-methoxy-2,5-dimethylbenzene
CID 83927830
1-butyl-4-methoxy-2,5-dimethylbenzene
CID 142173395
1-(2,4-dimethoxy-5-methylphenyl)propan-2-one
CID 24721213
(1S)-1-[(2R,4R)-6-methoxy-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 56957518

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).