(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

C12H21IO — CID 15440255

IUPAC(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCCCC[C@@H]1O[C@@H]2CCCC[C@@H]2[C@H]1I
InChIInChI=1S/C12H21IO/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-11/h9-12H,2-8H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeyMZOQCZLUJMSQOF-WHOHXGKFSA-N
MW308.20 g/mol
LogP3.94
Rot. Bonds3

About (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran

(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (PubChem CID 15440255) has the molecular formula C12H21IO and a molecular weight of 308.20 g/mol. Its IUPAC name is (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.

Molecular Properties

Compound Name(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
PubChem CID15440255
Molecular FormulaC12H21IO
Molecular Weight308.20 g/mol
Exact Mass308.06
IUPAC Name(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
SMILESCCCC[C@@H]1O[C@@H]2CCCC[C@@H]2[C@H]1I
InChIInChI=1S/C12H21IO/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-11/h9-12H,2-8H2,1H3/t9-,10+,11-,12+/m0/s1
InChIKeyMZOQCZLUJMSQOF-WHOHXGKFSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran with MolForge

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Launch Full Analysis

Related Compounds

2-butyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-ol
CID 85299411
(7aS)-3-ethyl-2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 89284134
(2R,3S)-2-butyl-3-propyloxirane
CID 13394975
9-butyl-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 59963526
(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
CID 162408125
N-[(2S,4R,4aS,7aR)-2-butyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133834
2-butyl-3-undecyloxirane
CID 88518775
1-butyl-4-propylcyclononane
CID 123467552
4-ethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 66916406
2-butyl-4-ethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 66926207
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
9-methyl-1,2,3,3a,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]chromene
CID 71338835

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The IUPAC name of (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran (CID 15440255) is (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran.
What is the SMILES notation for (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The canonical SMILES for (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is CCCC[C@@H]1O[C@@H]2CCCC[C@@H]2[C@H]1I.
What is the InChIKey of (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
The InChIKey is MZOQCZLUJMSQOF-WHOHXGKFSA-N. The full InChI is InChI=1S/C12H21IO/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-11/h9-12H,2-8H2,1H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran?
(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran has a molecular weight of 308.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran is sourced from PubChem (CID 15440255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).