[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate

C24H36O9 — CID 139260612

IUPAC[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc([C@H](O)[C@@H](O)CO)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIInChI=1S/C24H36O9/c1-22(2,3)19(28)31-15-10-13(17(27)14(26)12-25)11-16(32-20(29)23(4,5)6)18(15)33-21(30)24(7,8)9/h10-11,14,17,25-27H,12H2,1-9H3/t14-,17-/m0/s1
InChIKeyIXVFVXDJDHKDLL-YOEHRIQHSA-N
MW468.54 g/mol
LogP2.93
Rot. Bonds6

About [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate

[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 139260612) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate
PubChem CID139260612
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1cc([C@H](O)[C@@H](O)CO)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIInChI=1S/C24H36O9/c1-22(2,3)19(28)31-15-10-13(17(27)14(26)12-25)11-16(32-20(29)23(4,5)6)18(15)33-21(30)24(7,8)9/h10-11,14,17,25-27H,12H2,1-9H3/t14-,17-/m0/s1
InChIKeyIXVFVXDJDHKDLL-YOEHRIQHSA-N
XLogP2.93
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate (CID 139260612) is [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1cc([C@H](O)[C@@H](O)CO)cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C.
What is the InChIKey of [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is IXVFVXDJDHKDLL-YOEHRIQHSA-N. The full InChI is InChI=1S/C24H36O9/c1-22(2,3)19(28)31-15-10-13(17(27)14(26)12-25)11-16(32-20(29)23(4,5)6)18(15)33-21(30)24(7,8)9/h10-11,14,17,25-27H,12H2,1-9H3/t14-,17-/m0/s1.
What are the key properties of [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate?
[2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 468.54 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2,2-dimethylpropanoyloxy)-5-[(1S,2S)-1,2,3-trihydroxypropyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139260612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).