(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride

C10H15ClO3 — CID 102223369

IUPAC(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
SMILESC=C[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1C(=O)Cl
InChIInChI=1S/C10H15ClO3/c1-5-6(2)7-8(9(11)12)14-10(3,4)13-7/h5-8H,1H2,2-4H3/t6-,7-,8+/m1/s1
InChIKeyJUVMQYMBGMKKBY-PRJMDXOYSA-N
MW218.68 g/mol
LogP2.09
Rot. Bonds3

About (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride

(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride (PubChem CID 102223369) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride.

Molecular Properties

Compound Name(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
PubChem CID102223369
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
SMILESC=C[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1C(=O)Cl
InChIInChI=1S/C10H15ClO3/c1-5-6(2)7-8(9(11)12)14-10(3,4)13-7/h5-8H,1H2,2-4H3/t6-,7-,8+/m1/s1
InChIKeyJUVMQYMBGMKKBY-PRJMDXOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride with MolForge

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Related Compounds

[(2S)-2-[(4R,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propyl] 2,2-dimethylpropanoate
CID 101168552
(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 164675424
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
1-[(4S,5S)-5-[(R)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-1-one
CID 25227839
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
2-[(S)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]but-3-enoic acid
CID 101040734
(4R,5R)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 119087566
(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane
CID 10728434

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride?
The IUPAC name of (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride (CID 102223369) is (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride.
What is the SMILES notation for (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride?
The canonical SMILES for (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride is C=C[C@@H](C)[C@H]1OC(C)(C)O[C@@H]1C(=O)Cl.
What is the InChIKey of (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride?
The InChIKey is JUVMQYMBGMKKBY-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-5-6(2)7-8(9(11)12)14-10(3,4)13-7/h5-8H,1H2,2-4H3/t6-,7-,8+/m1/s1.
What are the key properties of (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride?
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride has a molecular weight of 218.68 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride is sourced from PubChem (CID 102223369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).