ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate

C15H24O5 — CID 10968048

IUPACethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate
SMILESC=C(C)[C@@H](CC(=O)CC(=O)OCC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H24O5/c1-6-18-14(17)8-11(16)7-12(10(2)3)13-9-19-15(4,5)20-13/h12-13H,2,6-9H2,1,3-5H3/t12-,13-/m1/s1
InChIKeyBSTYDIJYEGKBOB-CHWSQXEVSA-N
MW284.35 g/mol
LogP2.24
Rot. Bonds7

About ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate

ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate (PubChem CID 10968048) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate
PubChem CID10968048
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate
SMILESC=C(C)[C@@H](CC(=O)CC(=O)OCC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H24O5/c1-6-18-14(17)8-11(16)7-12(10(2)3)13-9-19-15(4,5)20-13/h12-13H,2,6-9H2,1,3-5H3/t12-,13-/m1/s1
InChIKeyBSTYDIJYEGKBOB-CHWSQXEVSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 10567107
CID 10567107
CID 10828926
CID 10828926
CID 70554501
CID 70554501
CID 10879306
CID 10879306
CID 10934968
CID 10934968
CID 11076065
CID 11076065
CID 11427079
CID 11427079
CID 101184047
CID 101184047

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
The IUPAC name of ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate (CID 10968048) is ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate.
What is the SMILES notation for ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
The canonical SMILES for ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate is C=C(C)[C@@H](CC(=O)CC(=O)OCC)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
The InChIKey is BSTYDIJYEGKBOB-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24O5/c1-6-18-14(17)8-11(16)7-12(10(2)3)13-9-19-15(4,5)20-13/h12-13H,2,6-9H2,1,3-5H3/t12-,13-/m1/s1.
What are the key properties of ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate has a molecular weight of 284.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 10968048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).