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

C15H24O5 — CID 10934968

IUPACethyl (5S)-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+/m0/s1
InChIKeyBSTYDIJYEGKBOB-QWHCGFSZSA-N
MW284.35 g/mol
LogP2.24
Rot. Bonds7

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

ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate (PubChem CID 10934968) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate
PubChem CID10934968
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl (5S)-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+/m0/s1
InChIKeyBSTYDIJYEGKBOB-QWHCGFSZSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
The IUPAC name of ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate (CID 10934968) is ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate.
What is the SMILES notation for ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
The canonical SMILES for ethyl (5S)-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 (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
The InChIKey is BSTYDIJYEGKBOB-QWHCGFSZSA-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+/m0/s1.
What are the key properties of ethyl (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate?
ethyl (5S)-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 (5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 10934968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).