(2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane

C14H25IO2 — CID 10991758

IUPAC(2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1O[C@@H](C(C)C)O[C@@H](C(C)C)[C@H]1CI
InChIInChI=1S/C14H25IO2/c1-6-7-12-11(8-15)13(9(2)3)17-14(16-12)10(4)5/h6,9-14H,1,7-8H2,2-5H3/t11-,12-,13-,14+/m0/s1
InChIKeyDSDUYWNDEYCSSP-XDQVBPFNSA-N
MW352.26 g/mol
LogP4.04
Rot. Bonds5

About (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane

(2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane (PubChem CID 10991758) has the molecular formula C14H25IO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane
PubChem CID10991758
Molecular FormulaC14H25IO2
Molecular Weight352.26 g/mol
Exact Mass352.09
IUPAC Name(2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane
SMILESC=CC[C@@H]1O[C@@H](C(C)C)O[C@@H](C(C)C)[C@H]1CI
InChIInChI=1S/C14H25IO2/c1-6-7-12-11(8-15)13(9(2)3)17-14(16-12)10(4)5/h6,9-14H,1,7-8H2,2-5H3/t11-,12-,13-,14+/m0/s1
InChIKeyDSDUYWNDEYCSSP-XDQVBPFNSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2S,4S,5R,6S)-5-methyl-2,6-di(propan-2-yl)-1,3-dioxan-4-ol
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(3R,4S,5R,6R)-5-methoxy-6-prop-2-enyloxane-2,3,4-triol
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2-ethyl-3-propan-2-yloxirane
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(3-propan-2-yloxiran-2-yl)methyl prop-2-enoate
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dimethyl-bis(1-prop-2-enoxyethyl)azanium
CID 87092032
[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol
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(2R,3S)-2-[(2S)-butan-2-yl]-3-ethenyloxirane
CID 10558633
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553
(2R,3S)-3-penta-1,4-dien-3-yloxy-2-prop-2-enyloxane
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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane?
The IUPAC name of (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane (CID 10991758) is (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane.
What is the SMILES notation for (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane?
The canonical SMILES for (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane is C=CC[C@@H]1O[C@@H](C(C)C)O[C@@H](C(C)C)[C@H]1CI.
What is the InChIKey of (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane?
The InChIKey is DSDUYWNDEYCSSP-XDQVBPFNSA-N. The full InChI is InChI=1S/C14H25IO2/c1-6-7-12-11(8-15)13(9(2)3)17-14(16-12)10(4)5/h6,9-14H,1,7-8H2,2-5H3/t11-,12-,13-,14+/m0/s1.
What are the key properties of (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane?
(2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane has a molecular weight of 352.26 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,6S)-5-(iodomethyl)-2,4-di(propan-2-yl)-6-prop-2-enyl-1,3-dioxane is sourced from PubChem (CID 10991758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).