(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane

C17H24O3 — CID 89375604

IUPAC(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@H](C)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C
InChIInChI=1S/C17H24O3/c1-5-6-12(2)16-13(3)11-19-17(20-16)14-7-9-15(18-4)10-8-14/h5,7-10,12-13,16-17H,1,6,11H2,2-4H3/t12-,13-,16-,17?/m0/s1
InChIKeyPORYENJDXNOWDZ-OOZJWRCJSA-N
MW276.38 g/mol
LogP3.96
Rot. Bonds5

About (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane

(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane (PubChem CID 89375604) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
PubChem CID89375604
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@H](C)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C
InChIInChI=1S/C17H24O3/c1-5-6-12(2)16-13(3)11-19-17(20-16)14-7-9-15(18-4)10-8-14/h5,7-10,12-13,16-17H,1,6,11H2,2-4H3/t12-,13-,16-,17?/m0/s1
InChIKeyPORYENJDXNOWDZ-OOZJWRCJSA-N
XLogP3.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
The IUPAC name of (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane (CID 89375604) is (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane.
What is the SMILES notation for (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
The canonical SMILES for (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane is C=CC[C@H](C)[C@@H]1OC(c2ccc(OC)cc2)OC[C@@H]1C.
What is the InChIKey of (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
The InChIKey is PORYENJDXNOWDZ-OOZJWRCJSA-N. The full InChI is InChI=1S/C17H24O3/c1-5-6-12(2)16-13(3)11-19-17(20-16)14-7-9-15(18-4)10-8-14/h5,7-10,12-13,16-17H,1,6,11H2,2-4H3/t12-,13-,16-,17?/m0/s1.
What are the key properties of (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane has a molecular weight of 276.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 89375604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).