[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate

C15H22O4 — CID 96565387

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)[C@H]2COCCO2)CC1
InChIInChI=1S/C15H22O4/c1-11(2)13-5-3-12(4-6-13)9-19-15(16)14-10-17-7-8-18-14/h3,13-14H,1,4-10H2,2H3/t13-,14-/m1/s1
InChIKeyUUACGIIKZUXKMX-ZIAGYGMSSA-N
MW266.34 g/mol
LogP2.25
Rot. Bonds4

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate (PubChem CID 96565387) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate
PubChem CID96565387
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)[C@H]2COCCO2)CC1
InChIInChI=1S/C15H22O4/c1-11(2)13-5-3-12(4-6-13)9-19-15(16)14-10-17-7-8-18-14/h3,13-14H,1,4-10H2,2H3/t13-,14-/m1/s1
InChIKeyUUACGIIKZUXKMX-ZIAGYGMSSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate (CID 96565387) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate is C=C(C)[C@@H]1CC=C(COC(=O)[C@H]2COCCO2)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate?
The InChIKey is UUACGIIKZUXKMX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H22O4/c1-11(2)13-5-3-12(4-6-13)9-19-15(16)14-10-17-7-8-18-14/h3,13-14H,1,4-10H2,2H3/t13-,14-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl (2R)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 96565387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).