(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol

C16H31IO3S2 — CID 134990453

IUPAC(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol
SMILESCO[C@@H](C[C@@H](C)CI)[C@@H](O)[C@H](C[C@@H](C)C1SCCCS1)OC
InChIInChI=1S/C16H31IO3S2/c1-11(10-17)8-13(19-3)15(18)14(20-4)9-12(2)16-21-6-5-7-22-16/h11-16,18H,5-10H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyYBSHUNHMIPHRKR-NIFZNCRKSA-N
MW462.46 g/mol
LogP4.06
Rot. Bonds10

About (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol

(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol (PubChem CID 134990453) has the molecular formula C16H31IO3S2 and a molecular weight of 462.46 g/mol. Its IUPAC name is (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol.

Molecular Properties

Compound Name(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol
PubChem CID134990453
Molecular FormulaC16H31IO3S2
Molecular Weight462.46 g/mol
Exact Mass462.08
IUPAC Name(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol
SMILESCO[C@@H](C[C@@H](C)CI)[C@@H](O)[C@H](C[C@@H](C)C1SCCCS1)OC
InChIInChI=1S/C16H31IO3S2/c1-11(10-17)8-13(19-3)15(18)14(20-4)9-12(2)16-21-6-5-7-22-16/h11-16,18H,5-10H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1
InChIKeyYBSHUNHMIPHRKR-NIFZNCRKSA-N
XLogP4.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol with MolForge

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Related Compounds

(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
6-[1,1-Bis(methylsulfanyl)propan-2-yl]-2-(2-hydroxyethyl)-5-methyloxan-3-ol
CID 163449592
5-Methyl-1-(1,4-oxathian-2-yl)hexan-1-ol
CID 83161653

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol?
The IUPAC name of (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol (CID 134990453) is (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol.
What is the SMILES notation for (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol?
The canonical SMILES for (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol is CO[C@@H](C[C@@H](C)CI)[C@@H](O)[C@H](C[C@@H](C)C1SCCCS1)OC.
What is the InChIKey of (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol?
The InChIKey is YBSHUNHMIPHRKR-NIFZNCRKSA-N. The full InChI is InChI=1S/C16H31IO3S2/c1-11(10-17)8-13(19-3)15(18)14(20-4)9-12(2)16-21-6-5-7-22-16/h11-16,18H,5-10H2,1-4H3/t11-,12-,13+,14+,15-/m1/s1.
What are the key properties of (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol?
(2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol has a molecular weight of 462.46 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6S,8R)-8-(1,3-dithian-2-yl)-1-iodo-4,6-dimethoxy-2-methylnonan-5-ol is sourced from PubChem (CID 134990453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).