methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate

C11H18O5 — CID 14381476

IUPACmethyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@@H]([C@H]1COC(C)(C)O1)[C@@H](O)C(=O)OC
InChIInChI=1S/C11H18O5/c1-5-7(9(12)10(13)14-4)8-6-15-11(2,3)16-8/h5,7-9,12H,1,6H2,2-4H3/t7-,8+,9+/m0/s1
InChIKeyDQFPUGLIDBMXQS-DJLDLDEBSA-N
MW230.26 g/mol
LogP0.47
Rot. Bonds4

About methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate

methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate (PubChem CID 14381476) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
PubChem CID14381476
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@@H]([C@H]1COC(C)(C)O1)[C@@H](O)C(=O)OC
InChIInChI=1S/C11H18O5/c1-5-7(9(12)10(13)14-4)8-6-15-11(2,3)16-8/h5,7-9,12H,1,6H2,2-4H3/t7-,8+,9+/m0/s1
InChIKeyDQFPUGLIDBMXQS-DJLDLDEBSA-N
XLogP0.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate with MolForge

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Related Compounds

methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
tert-butyl (2S,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypent-4-enoate
CID 86705860
tert-butyl (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpent-4-enoate
CID 90334062
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetamide
CID 13388534
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
CID 10773890
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158040346
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
CID 102288291
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The IUPAC name of methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate (CID 14381476) is methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate.
What is the SMILES notation for methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The canonical SMILES for methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate is C=C[C@@H]([C@H]1COC(C)(C)O1)[C@@H](O)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The InChIKey is DQFPUGLIDBMXQS-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-7(9(12)10(13)14-4)8-6-15-11(2,3)16-8/h5,7-9,12H,1,6H2,2-4H3/t7-,8+,9+/m0/s1.
What are the key properties of methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate is sourced from PubChem (CID 14381476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).