(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate

C21H32O5 — CID 11068511

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@]2(O)OCC[C@@H]2C)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O5/c1-13-9-10-25-21(13,23)18(22)26-17-15(19(2,3)4)11-14(24-8)12-16(17)20(5,6)7/h11-13,23H,9-10H2,1-8H3/t13-,21-/m0/s1
InChIKeyHWSCWJOUXRYTIY-ZSEKCTLFSA-N
MW364.48 g/mol
LogP3.94
Rot. Bonds3

About (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate

(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate (PubChem CID 11068511) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate
PubChem CID11068511
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@]2(O)OCC[C@@H]2C)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O5/c1-13-9-10-25-21(13,23)18(22)26-17-15(19(2,3)4)11-14(24-8)12-16(17)20(5,6)7/h11-13,23H,9-10H2,1-8H3/t13-,21-/m0/s1
InChIKeyHWSCWJOUXRYTIY-ZSEKCTLFSA-N
XLogP3.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate (CID 11068511) is (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate is COc1cc(C(C)(C)C)c(OC(=O)[C@@]2(O)OCC[C@@H]2C)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate?
The InChIKey is HWSCWJOUXRYTIY-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H32O5/c1-13-9-10-25-21(13,23)18(22)26-17-15(19(2,3)4)11-14(24-8)12-16(17)20(5,6)7/h11-13,23H,9-10H2,1-8H3/t13-,21-/m0/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) (2S,3S)-2-hydroxy-3-methyloxolane-2-carboxylate is sourced from PubChem (CID 11068511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).