(4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

C13H21ClO4 — CID 10869569

IUPAC(4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H]([C@H]2COC(C)(C)O2)[C@H](/C=C/CCl)O1
InChIInChI=1S/C13H21ClO4/c1-12(2)15-8-10(17-12)11-9(6-5-7-14)16-13(3,4)18-11/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t9-,10+,11+/m0/s1
InChIKeyWCWWLZSCFCKOBH-ARGPXSTMSA-N
MW276.76 g/mol
LogP2.45
Rot. Bonds3

About (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10869569) has the molecular formula C13H21ClO4 and a molecular weight of 276.76 g/mol. Its IUPAC name is (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10869569
Molecular FormulaC13H21ClO4
Molecular Weight276.76 g/mol
Exact Mass276.11
IUPAC Name(4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@@H]([C@H]2COC(C)(C)O2)[C@H](/C=C/CCl)O1
InChIInChI=1S/C13H21ClO4/c1-12(2)15-8-10(17-12)11-9(6-5-7-14)16-13(3,4)18-11/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t9-,10+,11+/m0/s1
InChIKeyWCWWLZSCFCKOBH-ARGPXSTMSA-N
XLogP2.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(Z)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 101004851
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-2,2-dimethyl-1,3-dioxolane
CID 11020641
(4R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 122385251
(4S,5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 12651668
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
2-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11265049
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2-chloroacetate
CID 118047583
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
(4R)-4-[(2S,3S)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10511350
(3aS,5R,6aR)-6-chloro-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45038624
(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 143873475

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane (CID 10869569) is (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@@H]([C@H]2COC(C)(C)O2)[C@H](/C=C/CCl)O1.
What is the InChIKey of (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is WCWWLZSCFCKOBH-ARGPXSTMSA-N. The full InChI is InChI=1S/C13H21ClO4/c1-12(2)15-8-10(17-12)11-9(6-5-7-14)16-13(3,4)18-11/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t9-,10+,11+/m0/s1.
What are the key properties of (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 276.76 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(E)-3-chloroprop-1-enyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10869569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).