methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C14H21IO4 — CID 11703603

IUPACmethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCCC[C@@H]1OC(=O)[C@]2(C(=O)OC)C[C@]12I
InChIInChI=1S/C14H21IO4/c1-3-4-5-6-7-8-10-14(15)9-13(14,11(16)18-2)12(17)19-10/h10H,3-9H2,1-2H3/t10-,13+,14-/m0/s1
InChIKeyOIQMLPDUSBPVHU-GDLCADMTSA-N
MW380.22 g/mol
LogP3.01
Rot. Bonds7

About methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11703603) has the molecular formula C14H21IO4 and a molecular weight of 380.22 g/mol. Its IUPAC name is methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11703603
Molecular FormulaC14H21IO4
Molecular Weight380.22 g/mol
Exact Mass380.05
IUPAC Namemethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCCCCCC[C@@H]1OC(=O)[C@]2(C(=O)OC)C[C@]12I
InChIInChI=1S/C14H21IO4/c1-3-4-5-6-7-8-10-14(15)9-13(14,11(16)18-2)12(17)19-10/h10H,3-9H2,1-2H3/t10-,13+,14-/m0/s1
InChIKeyOIQMLPDUSBPVHU-GDLCADMTSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-oxo-3-oxaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-5-carboxylate
CID 42648175
methyl (1R,4S,5R)-4-ethyl-5-iodo-2-oxo-4-trimethylsilyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11516480
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
1,1-Cyclopropanedicarboxylic acid,-2-(2-furyltetrahydro) diethyl ester
CID 558349
(1S,5R)-4-ethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 67612924
methyl (1R,4S,5R)-4-ethyl-5-iodo-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11551561
ethyl (1R,4S,5R)-4-(2-ethoxy-2-oxoethyl)-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11574489
methyl (1R,5R)-5-iodo-2-oxospiro[3-oxabicyclo[3.1.0]hexane-4,1'-cyclohexane]-1-carboxylate
CID 11617231
ethyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11639791
methyl (1R,4S,5R)-4-butyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 11652967

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 11703603) is methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CCCCCCC[C@@H]1OC(=O)[C@]2(C(=O)OC)C[C@]12I.
What is the InChIKey of methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is OIQMLPDUSBPVHU-GDLCADMTSA-N. The full InChI is InChI=1S/C14H21IO4/c1-3-4-5-6-7-8-10-14(15)9-13(14,11(16)18-2)12(17)19-10/h10H,3-9H2,1-2H3/t10-,13+,14-/m0/s1.
What are the key properties of methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 380.22 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R)-4-heptyl-5-iodo-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11703603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).