(2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate

C16H18O4 — CID 101264998

IUPAC(2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C(=O)Oc2c(C)occc2=O)CC1
InChIInChI=1S/C16H18O4/c1-10(2)12-4-6-13(7-5-12)16(18)20-15-11(3)19-9-8-14(15)17/h6,8-9,12H,1,4-5,7H2,2-3H3/t12-/m1/s1
InChIKeyDGMRJVWYDMDTOX-GFCCVEGCSA-N
MW274.32 g/mol
LogP3.16
Rot. Bonds3

About (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate

(2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate (PubChem CID 101264998) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
PubChem CID101264998
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)[C@@H]1CC=C(C(=O)Oc2c(C)occc2=O)CC1
InChIInChI=1S/C16H18O4/c1-10(2)12-4-6-13(7-5-12)16(18)20-15-11(3)19-9-8-14(15)17/h6,8-9,12H,1,4-5,7H2,2-3H3/t12-/m1/s1
InChIKeyDGMRJVWYDMDTOX-GFCCVEGCSA-N
XLogP3.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.16
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 (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate (CID 101264998) is (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate is C=C(C)[C@@H]1CC=C(C(=O)Oc2c(C)occc2=O)CC1.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The InChIKey is DGMRJVWYDMDTOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18O4/c1-10(2)12-4-6-13(7-5-12)16(18)20-15-11(3)19-9-8-14(15)17/h6,8-9,12H,1,4-5,7H2,2-3H3/t12-/m1/s1.
What are the key properties of (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate?
(2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 101264998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).