ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate

C24H40O8 — CID 159194650

IUPACethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate
SMILESCCCCCC[C@H](CC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C(C)=O)C(=O)OCC
InChIInChI=1S/C24H40O8/c1-8-10-11-12-13-16(22(27)28-9-2)14-17(26)19-21(32-24(6,7)30-19)20-18(15(3)25)29-23(4,5)31-20/h16,18-21H,8-14H2,1-7H3/t16-,18+,19-,20-,21+/m1/s1
InChIKeyYQWYRMSLDGAFHA-PPQDBTBKSA-N
MW456.58 g/mol
LogP3.72
Rot. Bonds12

About ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate

ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate (PubChem CID 159194650) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate
PubChem CID159194650
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Nameethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate
SMILESCCCCCC[C@H](CC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C(C)=O)C(=O)OCC
InChIInChI=1S/C24H40O8/c1-8-10-11-12-13-16(22(27)28-9-2)14-17(26)19-21(32-24(6,7)30-19)20-18(15(3)25)29-23(4,5)31-20/h16,18-21H,8-14H2,1-7H3/t16-,18+,19-,20-,21+/m1/s1
InChIKeyYQWYRMSLDGAFHA-PPQDBTBKSA-N
XLogP3.72
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate with MolForge

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Related Compounds

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CID 102230656
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CID 174805118
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CID 141068324

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate?
The IUPAC name of ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate (CID 159194650) is ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate.
What is the SMILES notation for ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate?
The canonical SMILES for ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate is CCCCCC[C@H](CC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H]1OC(C)(C)O[C@H]1C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate?
The InChIKey is YQWYRMSLDGAFHA-PPQDBTBKSA-N. The full InChI is InChI=1S/C24H40O8/c1-8-10-11-12-13-16(22(27)28-9-2)14-17(26)19-21(32-24(6,7)30-19)20-18(15(3)25)29-23(4,5)31-20/h16,18-21H,8-14H2,1-7H3/t16-,18+,19-,20-,21+/m1/s1.
What are the key properties of ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate?
ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate has a molecular weight of 456.58 g/mol, XLogP of 3.72, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-[(4S,5R)-5-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]octanoate is sourced from PubChem (CID 159194650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).