(3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane

C9H17IO4 — CID 160900646

IUPAC(3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane
SMILESCO[C@@H]1[C@H](OC)[C@H](C)OC(I)[C@H]1OC
InChIInChI=1S/C9H17IO4/c1-5-6(11-2)7(12-3)8(13-4)9(10)14-5/h5-9H,1-4H3/t5-,6+,7+,8-,9?/m0/s1
InChIKeySPLKOHYDHDOORH-WAOFTFCCSA-N
MW316.14 g/mol
LogP1.21
Rot. Bonds3

About (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane

(3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane (PubChem CID 160900646) has the molecular formula C9H17IO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane.

Molecular Properties

Compound Name(3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane
PubChem CID160900646
Molecular FormulaC9H17IO4
Molecular Weight316.14 g/mol
Exact Mass316.02
IUPAC Name(3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane
SMILESCO[C@@H]1[C@H](OC)[C@H](C)OC(I)[C@H]1OC
InChIInChI=1S/C9H17IO4/c1-5-6(11-2)7(12-3)8(13-4)9(10)14-5/h5-9H,1-4H3/t5-,6+,7+,8-,9?/m0/s1
InChIKeySPLKOHYDHDOORH-WAOFTFCCSA-N
XLogP1.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3,4,5-trimethoxy-2,6-dimethyloxane
CID 129044476
(3R,4R,5S,6S)-2-fluoro-3,4,5-trimethoxy-6-methyloxane
CID 134895222
ethane;(2R,5S)-3,4,5-trimethoxy-6-methyloxan-2-ol
CID 142172396
3,5-dimethoxy-4-(methoxymethoxy)-2,6-dimethyloxane
CID 20816384
(2S,3S,4S,5S,6S)-3-ethoxy-4,5-dimethoxy-2,6-dimethyloxane
CID 58620285
N-(3,4,5-trimethoxy-6-methyloxan-2-yl)hydroxylamine
CID 91296350
(3S,4R,5S,6S)-4,5-dimethoxy-2,6-dimethyloxan-3-ol
CID 129044484
(2S,3S,5S,6R)-4-ethoxy-3,5-dimethoxy-2,6-dimethyloxane
CID 163737733
(2S,5R)-3,5-dimethoxy-2,6-dimethyloxan-4-ol
CID 129044489
(2R,4R,5R)-3,4-dimethoxy-2-(methoxymethyl)-5-methyloxolane
CID 174068913
tert-butyl-dimethyl-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxysilane
CID 59441458
(2R,3S,4S,5S,6S)-5-methoxy-6-methyloxane-2,3,4-triol
CID 156614259

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane?
The IUPAC name of (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane (CID 160900646) is (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane.
What is the SMILES notation for (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane?
The canonical SMILES for (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane is CO[C@@H]1[C@H](OC)[C@H](C)OC(I)[C@H]1OC.
What is the InChIKey of (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane?
The InChIKey is SPLKOHYDHDOORH-WAOFTFCCSA-N. The full InChI is InChI=1S/C9H17IO4/c1-5-6(11-2)7(12-3)8(13-4)9(10)14-5/h5-9H,1-4H3/t5-,6+,7+,8-,9?/m0/s1.
What are the key properties of (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane?
(3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane has a molecular weight of 316.14 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-2-iodo-3,4,5-trimethoxy-6-methyloxane is sourced from PubChem (CID 160900646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).