methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate

C14H16O4 — CID 162398863

IUPACmethyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C([C@@H]2CCCC(=O)O2)C1
InChIInChI=1S/C14H16O4/c1-17-14(16)11-6-3-2-5-10(9-11)12-7-4-8-13(15)18-12/h2-3,5-6,12H,4,7-9H2,1H3/t12-/m0/s1
InChIKeyNZLWTPWALDOQGK-LBPRGKRZSA-N
MW248.28 g/mol
LogP2.07
Rot. Bonds2

About methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 162398863) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID162398863
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C([C@@H]2CCCC(=O)O2)C1
InChIInChI=1S/C14H16O4/c1-17-14(16)11-6-3-2-5-10(9-11)12-7-4-8-13(15)18-12/h2-3,5-6,12H,4,7-9H2,1H3/t12-/m0/s1
InChIKeyNZLWTPWALDOQGK-LBPRGKRZSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate with MolForge

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Related Compounds

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methyl (3S)-3-[(2E,4E)-hexa-2,4-dienoyl]oxycyclohexene-1-carboxylate
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methyl 6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134852806
methyl 6-[(1S)-1-hydroxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134852917
6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carbaldehyde
CID 162398860

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate (CID 162398863) is methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate is COC(=O)C1=CC=CC=C([C@@H]2CCCC(=O)O2)C1.
What is the InChIKey of methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is NZLWTPWALDOQGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-14(16)11-6-3-2-5-10(9-11)12-7-4-8-13(15)18-12/h2-3,5-6,12H,4,7-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 162398863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).