methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate

C18H26O5 — CID 162400093

IUPACmethyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
SMILESC=C[C@H]1C(CC2=C(C(=O)OC)C(=O)CC2)OC(C)(C)OC1(C)C
InChIInChI=1S/C18H26O5/c1-7-12-14(22-18(4,5)23-17(12,2)3)10-11-8-9-13(19)15(11)16(20)21-6/h7,12,14H,1,8-10H2,2-6H3/t12-,14?/m0/s1
InChIKeyKIQFLOUSQVXUPH-NBFOIZRFSA-N
MW322.40 g/mol
LogP2.94
Rot. Bonds4

About methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate

methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate (PubChem CID 162400093) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
PubChem CID162400093
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
SMILESC=C[C@H]1C(CC2=C(C(=O)OC)C(=O)CC2)OC(C)(C)OC1(C)C
InChIInChI=1S/C18H26O5/c1-7-12-14(22-18(4,5)23-17(12,2)3)10-11-8-9-13(19)15(11)16(20)21-6/h7,12,14H,1,8-10H2,2-6H3/t12-,14?/m0/s1
InChIKeyKIQFLOUSQVXUPH-NBFOIZRFSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate (CID 162400093) is methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate is C=C[C@H]1C(CC2=C(C(=O)OC)C(=O)CC2)OC(C)(C)OC1(C)C.
What is the InChIKey of methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate?
The InChIKey is KIQFLOUSQVXUPH-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H26O5/c1-7-12-14(22-18(4,5)23-17(12,2)3)10-11-8-9-13(19)15(11)16(20)21-6/h7,12,14H,1,8-10H2,2-6H3/t12-,14?/m0/s1.
What are the key properties of methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate?
methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 162400093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).