(2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate

C21H32O5 — CID 14313262

IUPAC(2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate
SMILESCc1cccc(C)c1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C21H32O5/c1-12-9-8-10-13(2)18(12)25-20(23)16(5)17(22)15(4)19-14(3)11-24-21(6,7)26-19/h8-10,14-17,19,22H,11H2,1-7H3/t14-,15+,16+,17+,19+/m0/s1
InChIKeyPJNVRNYTEODGQE-SEFVSHJNSA-N
MW364.48 g/mol
LogP3.63
Rot. Bonds5

About (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate

(2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate (PubChem CID 14313262) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate
PubChem CID14313262
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate
SMILESCc1cccc(C)c1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1OC(C)(C)OC[C@@H]1C
InChIInChI=1S/C21H32O5/c1-12-9-8-10-13(2)18(12)25-20(23)16(5)17(22)15(4)19-14(3)11-24-21(6,7)26-19/h8-10,14-17,19,22H,11H2,1-7H3/t14-,15+,16+,17+,19+/m0/s1
InChIKeyPJNVRNYTEODGQE-SEFVSHJNSA-N
XLogP3.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-3-hydroxy-N,N,2-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanamide
CID 25140404
(2R,3S,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-tri(propan-2-yl)silyloxypentan-3-ol
CID 134863684
(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 12561810
(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one
CID 13414271
(2,6-dimethylphenyl) 2-bromopropanoate
CID 167289802
methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate
CID 100978294
[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
CID 10620195
[3-methyl-2-(oxiran-2-ylmethoxy)phenyl] acetate
CID 131876567
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-bis(2,6-dimethylphenyl)-2-methoxyacetate
CID 54077360
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
(2R,3S)-N,N-dimethyl-3-[(1R)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxirane-2-carboxamide
CID 23729632
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate?
The IUPAC name of (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate (CID 14313262) is (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate.
What is the SMILES notation for (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate?
The canonical SMILES for (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate is Cc1cccc(C)c1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@@H]1OC(C)(C)OC[C@@H]1C.
What is the InChIKey of (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate?
The InChIKey is PJNVRNYTEODGQE-SEFVSHJNSA-N. The full InChI is InChI=1S/C21H32O5/c1-12-9-8-10-13(2)18(12)25-20(23)16(5)17(22)15(4)19-14(3)11-24-21(6,7)26-19/h8-10,14-17,19,22H,11H2,1-7H3/t14-,15+,16+,17+,19+/m0/s1.
What are the key properties of (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate?
(2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate has a molecular weight of 364.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate is sourced from PubChem (CID 14313262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).