[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate

C18H24O5 — CID 23244395

IUPAC[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
SMILESCC(=O)OC[C@@]1(C)OC(C)(C)CC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H24O5/c1-13(19)21-12-18(4)15(10-11-17(2,3)23-18)22-16(20)14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/t15-,18+/m0/s1
InChIKeyMIIBFJGKVYYWKI-MAUKXSAKSA-N
MW320.38 g/mol
LogP3.12
Rot. Bonds4

About [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate

[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate (PubChem CID 23244395) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
PubChem CID23244395
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
SMILESCC(=O)OC[C@@]1(C)OC(C)(C)CC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C18H24O5/c1-13(19)21-12-18(4)15(10-11-17(2,3)23-18)22-16(20)14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/t15-,18+/m0/s1
InChIKeyMIIBFJGKVYYWKI-MAUKXSAKSA-N
XLogP3.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate 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 [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate (CID 23244395) is [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate is CC(=O)OC[C@@]1(C)OC(C)(C)CC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate?
The InChIKey is MIIBFJGKVYYWKI-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H24O5/c1-13(19)21-12-18(4)15(10-11-17(2,3)23-18)22-16(20)14-8-6-5-7-9-14/h5-9,15H,10-12H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate?
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate has a molecular weight of 320.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate is sourced from PubChem (CID 23244395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).