4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate

C18H30O7 — CID 102392247

IUPAC4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate
SMILESCCCC[C@](CC=O)(OC(=O)CCC(=O)OCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H30O7/c1-5-7-10-18(11-12-19,14-13-23-17(3,4)24-14)25-16(21)9-8-15(20)22-6-2/h12,14H,5-11,13H2,1-4H3/t14-,18+/m0/s1
InChIKeyKDESSTMVCKNXLZ-KBXCAEBGSA-N
MW358.43 g/mol
LogP2.54
Rot. Bonds11

About 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate

4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate (PubChem CID 102392247) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate
PubChem CID102392247
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate
SMILESCCCC[C@](CC=O)(OC(=O)CCC(=O)OCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H30O7/c1-5-7-10-18(11-12-19,14-13-23-17(3,4)24-14)25-16(21)9-8-15(20)22-6-2/h12,14H,5-11,13H2,1-4H3/t14-,18+/m0/s1
InChIKeyKDESSTMVCKNXLZ-KBXCAEBGSA-N
XLogP2.54
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate (CID 102392247) is 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate is CCCC[C@](CC=O)(OC(=O)CCC(=O)OCC)[C@@H]1COC(C)(C)O1.
What is the InChIKey of 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate?
The InChIKey is KDESSTMVCKNXLZ-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H30O7/c1-5-7-10-18(11-12-19,14-13-23-17(3,4)24-14)25-16(21)9-8-15(20)22-6-2/h12,14H,5-11,13H2,1-4H3/t14-,18+/m0/s1.
What are the key properties of 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate?
4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate has a molecular weight of 358.43 g/mol, XLogP of 2.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate is sourced from PubChem (CID 102392247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).