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

C18H26O5 — CID 11141819

IUPACmethyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate
SMILESC=C[C@@H]1OC(C)(C)OC(C)(C)[C@H]1CC1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C18H26O5/c1-7-14-12(17(2,3)23-18(4,5)22-14)10-11-8-9-13(19)15(11)16(20)21-6/h7,12,14H,1,8-10H2,2-6H3/t12-,14-/m0/s1
InChIKeyYVYJCMOIFQWROR-JSGCOSHPSA-N
MW322.40 g/mol
LogP2.94
Rot. Bonds4

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

methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate (PubChem CID 11141819) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate
PubChem CID11141819
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate
SMILESC=C[C@@H]1OC(C)(C)OC(C)(C)[C@H]1CC1=C(C(=O)OC)C(=O)CC1
InChIInChI=1S/C18H26O5/c1-7-14-12(17(2,3)23-18(4,5)22-14)10-11-8-9-13(19)15(11)16(20)21-6/h7,12,14H,1,8-10H2,2-6H3/t12-,14-/m0/s1
InChIKeyYVYJCMOIFQWROR-JSGCOSHPSA-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'}

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

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Launch Full Analysis

Related Compounds

Cespitularin K
CID 16083137
(1S,2S)-2-Hexadecyl-2-methoxymethoxy-5-oxo-cyclopent-3-enecarboxylic acid methyl ester
CID 10071026
NCGC00380913-01_C20H28O5_2(3H)-Furanone, 5-[4-[1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl]butyl]dihydro-
CID 51136449
Methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134134102
[(6E,10S,11aR)-6,10-dimethyl-2,9-dioxo-4,5,8,10,11,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
CID 162982124
2-ethoxy-4-[5-methyl-5-(4-methyl-2-oxopentyl)oxolan-2-yl]-2H-furan-5-one
CID 91044907
bis(prop-2-enyl) 2-[(4E,6S,13Z)-3-oxodocosa-4,13-dien-6-yl]propanedioate
CID 135006554
ethyl 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate
CID 138967111
ethyl 2-[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopentyl]-3-oxobutanoate
CID 138967112
methyl 2-[[(5S)-5-ethenyl-2,2,6,6-tetramethyl-1,3-dioxan-4-yl]methyl]-5-oxocyclopentene-1-carboxylate
CID 162400093
2-O-ethyl 4-O-methyl (1R,4R,5S)-5-butyl-3-(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene-2,4-dicarboxylate
CID 101114812
Neocucurbin C
CID 170990713

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate (CID 11141819) is methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate is C=C[C@@H]1OC(C)(C)OC(C)(C)[C@H]1CC1=C(C(=O)OC)C(=O)CC1.
What is the InChIKey of methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate?
The InChIKey is YVYJCMOIFQWROR-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H26O5/c1-7-14-12(17(2,3)23-18(4,5)22-14)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,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate?
methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-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,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11141819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).