[(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate

C13H20O5 — CID 10879702

IUPAC[(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](CC=O)[C@@H]1C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-8(15)17-11(4-5-14)9-6-10(9)12-7-16-13(2,3)18-12/h5,9-12H,4,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyKZISXXUKVWCBFJ-DDHJBXDOSA-N
MW256.30 g/mol
LogP1.29
Rot. Bonds5

About [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate

[(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate (PubChem CID 10879702) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate
PubChem CID10879702
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate
SMILESCC(=O)O[C@H](CC=O)[C@@H]1C[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-8(15)17-11(4-5-14)9-6-10(9)12-7-16-13(2,3)18-12/h5,9-12H,4,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1
InChIKeyKZISXXUKVWCBFJ-DDHJBXDOSA-N
XLogP1.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate?
The IUPAC name of [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate (CID 10879702) is [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate.
What is the SMILES notation for [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate?
The canonical SMILES for [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate is CC(=O)O[C@H](CC=O)[C@@H]1C[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate?
The InChIKey is KZISXXUKVWCBFJ-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H20O5/c1-8(15)17-11(4-5-14)9-6-10(9)12-7-16-13(2,3)18-12/h5,9-12H,4,6-7H2,1-3H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate?
[(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-3-oxopropyl] acetate is sourced from PubChem (CID 10879702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).