(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one

C14H16O3 — CID 122388225

IUPAC(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
SMILESC=CC[C@@H]1C[C@H](Cc2ccccc2)OC(=O)O1
InChIInChI=1S/C14H16O3/c1-2-6-12-10-13(17-14(15)16-12)9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2/t12-,13+/m1/s1
InChIKeyGHAFIGHAVYPGCE-OLZOCXBDSA-N
MW232.28 g/mol
LogP3.10
Rot. Bonds4

About (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one

(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one (PubChem CID 122388225) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
PubChem CID122388225
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
SMILESC=CC[C@@H]1C[C@H](Cc2ccccc2)OC(=O)O1
InChIInChI=1S/C14H16O3/c1-2-6-12-10-13(17-14(15)16-12)9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2/t12-,13+/m1/s1
InChIKeyGHAFIGHAVYPGCE-OLZOCXBDSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one with MolForge

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Related Compounds

(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one
CID 12987408
5-benzyl-3-phenyl-1,3-oxazolidin-2-one
CID 21393580
(2S,4S)-4-phenylmethoxy-2-prop-2-enyloxolane
CID 134931553
(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-ol
CID 102185556
[(2R,3R,5R)-5-benzyl-2-prop-2-enyloxolan-3-yl]oxy-tert-butyl-dimethylsilane
CID 42643409
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
tert-butyl (3R,5R)-5-benzyl-3-ethenyl-1,2-oxazolidine-2-carboxylate
CID 122214481
4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
CID 67427940
2-benzyl-2,3-dihydrochromen-4-one
CID 14773508
5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole
CID 23348019

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one?
The IUPAC name of (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one (CID 122388225) is (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one.
What is the SMILES notation for (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one?
The canonical SMILES for (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one is C=CC[C@@H]1C[C@H](Cc2ccccc2)OC(=O)O1.
What is the InChIKey of (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one?
The InChIKey is GHAFIGHAVYPGCE-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-6-12-10-13(17-14(15)16-12)9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2/t12-,13+/m1/s1.
What are the key properties of (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one?
(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one is sourced from PubChem (CID 122388225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).