1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone

C15H25IO3 — CID 102396502

IUPAC1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone
SMILESCCCCCCC[C@@H]1O[C@](C)(O)[C@@]2(C(C)=O)C[C@@]12I
InChIInChI=1S/C15H25IO3/c1-4-5-6-7-8-9-12-15(16)10-14(15,11(2)17)13(3,18)19-12/h12,18H,4-10H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyWGQXSYRYCQTKRU-ZQDZILKHSA-N
MW380.27 g/mol
LogP3.61
Rot. Bonds7

About 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone

1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone (PubChem CID 102396502) has the molecular formula C15H25IO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone
PubChem CID102396502
Molecular FormulaC15H25IO3
Molecular Weight380.27 g/mol
Exact Mass380.08
IUPAC Name1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone
SMILESCCCCCCC[C@@H]1O[C@](C)(O)[C@@]2(C(C)=O)C[C@@]12I
InChIInChI=1S/C15H25IO3/c1-4-5-6-7-8-9-12-15(16)10-14(15,11(2)17)13(3,18)19-12/h12,18H,4-10H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyWGQXSYRYCQTKRU-ZQDZILKHSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 86024137
3-hexadecyloxirane-2,2-diol
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2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
3-heptyl-2-methyloxiran-2-amine
CID 74220849
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
2-butyl-3-pentadecyloxirane-2-carboxylic acid
CID 22078452
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
2-hexyl-5-methyl-1,3-dioxane-5-carboxylic acid
CID 3477078
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone?
The IUPAC name of 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone (CID 102396502) is 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone is CCCCCCC[C@@H]1O[C@](C)(O)[C@@]2(C(C)=O)C[C@@]12I.
What is the InChIKey of 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone?
The InChIKey is WGQXSYRYCQTKRU-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H25IO3/c1-4-5-6-7-8-9-12-15(16)10-14(15,11(2)17)13(3,18)19-12/h12,18H,4-10H2,1-3H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone?
1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone has a molecular weight of 380.27 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S,5S)-4-heptyl-2-hydroxy-5-iodo-2-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]ethanone is sourced from PubChem (CID 102396502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).