(2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane

C13H25IO4 — CID 135038231

IUPAC(2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane
SMILESCOCOC[C@H](C)[C@@H]1O[C@H](CI)C[C@H](OC)[C@H]1C
InChIInChI=1S/C13H25IO4/c1-9(7-17-8-15-3)13-10(2)12(16-4)5-11(6-14)18-13/h9-13H,5-8H2,1-4H3/t9-,10+,11-,12-,13-/m0/s1
InChIKeyYZFARQUXKNWSDO-PPCPHDFISA-N
MW372.24 g/mol
LogP2.49
Rot. Bonds7

About (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane

(2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane (PubChem CID 135038231) has the molecular formula C13H25IO4 and a molecular weight of 372.24 g/mol. Its IUPAC name is (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane.

Molecular Properties

Compound Name(2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane
PubChem CID135038231
Molecular FormulaC13H25IO4
Molecular Weight372.24 g/mol
Exact Mass372.08
IUPAC Name(2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane
SMILESCOCOC[C@H](C)[C@@H]1O[C@H](CI)C[C@H](OC)[C@H]1C
InChIInChI=1S/C13H25IO4/c1-9(7-17-8-15-3)13-10(2)12(16-4)5-11(6-14)18-13/h9-13H,5-8H2,1-4H3/t9-,10+,11-,12-,13-/m0/s1
InChIKeyYZFARQUXKNWSDO-PPCPHDFISA-N
XLogP2.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.49
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,6R,11R)-2-(methoxymethoxymethyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 44303223
(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
CID 134962886
2-Ethoxy-3-(1-ethoxy-2-methylpropyl)oxane
CID 225393
2-(Iodomethyl)-8,10-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 9973505
2,4-Dimethyl-1-iodo-3-tetrahydropyranyloxy-heptane
CID 14280467
2,3,4-Trimethoxy-5-methyl-6-propyloxane
CID 18684532
2-Ethyl-6-methoxy-3,5-dimethyloxane
CID 18729311
2,3,4,5-Tetraethyl-6-methoxyoxane
CID 22948043
5-(1,1-Dimethoxybutan-2-yl)-3-ethyl-2-methoxy-6-methyloxane
CID 23591689
2-Butyl-6-methoxy-3,4,5-trimethyloxane
CID 54194283
4-Ethyl-3-methyl-6-(2-methylpropoxy)-2-propyloxane
CID 57022375
(2R,3R,4S,5R,6S)-2-ethyl-4,6-dimethoxy-3,5-dimethyloxane
CID 57802534

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane?
The IUPAC name of (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane (CID 135038231) is (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane.
What is the SMILES notation for (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane?
The canonical SMILES for (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane is COCOC[C@H](C)[C@@H]1O[C@H](CI)C[C@H](OC)[C@H]1C.
What is the InChIKey of (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane?
The InChIKey is YZFARQUXKNWSDO-PPCPHDFISA-N. The full InChI is InChI=1S/C13H25IO4/c1-9(7-17-8-15-3)13-10(2)12(16-4)5-11(6-14)18-13/h9-13H,5-8H2,1-4H3/t9-,10+,11-,12-,13-/m0/s1.
What are the key properties of (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane?
(2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane has a molecular weight of 372.24 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane is sourced from PubChem (CID 135038231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).