ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate

C15H24O5 — CID 122399240

IUPACethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate
SMILESCCC[C@H]1OC(C)(C)O[C@@H]1[C@@H](O)CC#CC(=O)OCC
InChIInChI=1S/C15H24O5/c1-5-8-12-14(20-15(3,4)19-12)11(16)9-7-10-13(17)18-6-2/h11-12,14,16H,5-6,8-9H2,1-4H3/t11-,12+,14+/m0/s1
InChIKeyLGWGEQUWGOWVHD-OUCADQQQSA-N
MW284.35 g/mol
LogP1.62
Rot. Bonds5

About ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate

ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate (PubChem CID 122399240) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate.

Molecular Properties

Compound Nameethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate
PubChem CID122399240
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate
SMILESCCC[C@H]1OC(C)(C)O[C@@H]1[C@@H](O)CC#CC(=O)OCC
InChIInChI=1S/C15H24O5/c1-5-8-12-14(20-15(3,4)19-12)11(16)9-7-10-13(17)18-6-2/h11-12,14,16H,5-6,8-9H2,1-4H3/t11-,12+,14+/m0/s1
InChIKeyLGWGEQUWGOWVHD-OUCADQQQSA-N
XLogP1.62
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate with MolForge

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Related Compounds

(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
methyl 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 71507461
ethyl 4-[5-[(1R)-2-amino-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 145311581
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
[(2R)-2-[(4R,5R)-5-[(1R)-2-acetyloxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] acetate
CID 118615098
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propan-1-ol;[(1S)-1-[(4R,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]propyl] benzoate
CID 158069817
ethyl (4S)-4-[(4S,5S)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 134931238
ethyl (4S)-4-[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynoate
CID 11224692
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate?
The IUPAC name of ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate (CID 122399240) is ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate.
What is the SMILES notation for ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate?
The canonical SMILES for ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate is CCC[C@H]1OC(C)(C)O[C@@H]1[C@@H](O)CC#CC(=O)OCC.
What is the InChIKey of ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate?
The InChIKey is LGWGEQUWGOWVHD-OUCADQQQSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-8-12-14(20-15(3,4)19-12)11(16)9-7-10-13(17)18-6-2/h11-12,14,16H,5-6,8-9H2,1-4H3/t11-,12+,14+/m0/s1.
What are the key properties of ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate?
ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate has a molecular weight of 284.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(4R,5R)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-hydroxypent-2-ynoate is sourced from PubChem (CID 122399240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).