(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane

C15H29IO — CID 135059128

IUPAC(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane
SMILESCCCCCCC1[C@H](C(C)C)O[C@H](C)C[C@@H]1I
InChIInChI=1S/C15H29IO/c1-5-6-7-8-9-13-14(16)10-12(4)17-15(13)11(2)3/h11-15H,5-10H2,1-4H3/t12-,13?,14+,15+/m1/s1
InChIKeyYHWWHYOXVRDVPY-URLJDCLXSA-N
MW352.30 g/mol
LogP5.21
Rot. Bonds6

About (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane

(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane (PubChem CID 135059128) has the molecular formula C15H29IO and a molecular weight of 352.30 g/mol. Its IUPAC name is (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane.

Molecular Properties

Compound Name(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane
PubChem CID135059128
Molecular FormulaC15H29IO
Molecular Weight352.30 g/mol
Exact Mass352.13
IUPAC Name(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane
SMILESCCCCCCC1[C@H](C(C)C)O[C@H](C)C[C@@H]1I
InChIInChI=1S/C15H29IO/c1-5-6-7-8-9-13-14(16)10-12(4)17-15(13)11(2)3/h11-15H,5-10H2,1-4H3/t12-,13?,14+,15+/m1/s1
InChIKeyYHWWHYOXVRDVPY-URLJDCLXSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane?
The IUPAC name of (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane (CID 135059128) is (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane.
What is the SMILES notation for (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane?
The canonical SMILES for (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane is CCCCCCC1[C@H](C(C)C)O[C@H](C)C[C@@H]1I.
What is the InChIKey of (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane?
The InChIKey is YHWWHYOXVRDVPY-URLJDCLXSA-N. The full InChI is InChI=1S/C15H29IO/c1-5-6-7-8-9-13-14(16)10-12(4)17-15(13)11(2)3/h11-15H,5-10H2,1-4H3/t12-,13?,14+,15+/m1/s1.
What are the key properties of (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane?
(2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane has a molecular weight of 352.30 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6R)-3-hexyl-4-iodo-6-methyl-2-propan-2-yloxane is sourced from PubChem (CID 135059128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).