[(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C21H33IO6 — CID 139039721

IUPAC[(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOCO[C@H]([C@@H](C)[C@H]1C[C@H]1I)[C@@H](C)COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C21H33IO6/c1-12(16(27-11-25-6)13(2)14-9-15(14)22)10-26-18(24)21-8-7-20(5,17(23)28-21)19(21,3)4/h12-16H,7-11H2,1-6H3/t12-,13-,14+,15+,16-,20-,21+/m0/s1
InChIKeyKPCLBKYRMQFSTG-AEHHBEMWSA-N
MW508.39 g/mol
LogP3.74
Rot. Bonds9

About [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 139039721) has the molecular formula C21H33IO6 and a molecular weight of 508.39 g/mol. Its IUPAC name is [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID139039721
Molecular FormulaC21H33IO6
Molecular Weight508.39 g/mol
Exact Mass508.13
IUPAC Name[(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOCO[C@H]([C@@H](C)[C@H]1C[C@H]1I)[C@@H](C)COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C21H33IO6/c1-12(16(27-11-25-6)13(2)14-9-15(14)22)10-26-18(24)21-8-7-20(5,17(23)28-21)19(21,3)4/h12-16H,7-11H2,1-6H3/t12-,13-,14+,15+,16-,20-,21+/m0/s1
InChIKeyKPCLBKYRMQFSTG-AEHHBEMWSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 139039721) is [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COCO[C@H]([C@@H](C)[C@H]1C[C@H]1I)[C@@H](C)COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is KPCLBKYRMQFSTG-AEHHBEMWSA-N. The full InChI is InChI=1S/C21H33IO6/c1-12(16(27-11-25-6)13(2)14-9-15(14)22)10-26-18(24)21-8-7-20(5,17(23)28-21)19(21,3)4/h12-16H,7-11H2,1-6H3/t12-,13-,14+,15+,16-,20-,21+/m0/s1.
What are the key properties of [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 508.39 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-[(1R,2R)-2-iodocyclopropyl]-3-(methoxymethoxy)-2-methylpentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 139039721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).