cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate

C13H18O5 — CID 10977995

IUPACcis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H]1CCC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C13H18O5/c1-8(4-7-11(15)17-2)9-5-6-10(14)12(9)13(16)18-3/h4,7-9,12H,5-6H2,1-3H3/b7-4+/t8-,9-,12-/m0/s1
InChIKeyZRGFTCGCPVAXKB-MWASIUHMSA-N
MW254.28 g/mol
LogP1.12
Rot. Bonds4

About cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate

cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate (PubChem CID 10977995) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate
PubChem CID10977995
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namecis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H]1CCC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C13H18O5/c1-8(4-7-11(15)17-2)9-5-6-10(14)12(9)13(16)18-3/h4,7-9,12H,5-6H2,1-3H3/b7-4+/t8-,9-,12-/m0/s1
InChIKeyZRGFTCGCPVAXKB-MWASIUHMSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate
CID 171108788
methyl 2-butyl-5-oxocyclopentane-1-carboxylate
CID 71412365
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl 4-bromopent-2-enoate
CID 54128087
methyl (2E)-4,5,6-trimethylhepta-2,5-dienoate
CID 177392649
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
methyl 4-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoate
CID 73190081
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate (CID 10977995) is cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate is COC(=O)/C=C/[C@H](C)[C@@H]1CCC(=O)[C@H]1C(=O)OC.
What is the InChIKey of cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate?
The InChIKey is ZRGFTCGCPVAXKB-MWASIUHMSA-N. The full InChI is InChI=1S/C13H18O5/c1-8(4-7-11(15)17-2)9-5-6-10(14)12(9)13(16)18-3/h4,7-9,12H,5-6H2,1-3H3/b7-4+/t8-,9-,12-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate?
cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[(E,2S)-5-methoxy-5-oxopent-3-en-2-yl]-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 10977995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).