(2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate

C23H36O9 — CID 132548425

IUPAC(2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@]2(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)c(C(C)(C)C)c1
InChIInChI=1S/C23H36O9/c1-21(2,3)13-8-12(30-7)9-14(22(4,5)6)18(13)31-20(28)23(29)10-15(25)17(27)19(32-23)16(26)11-24/h8-9,15-17,19,24-27,29H,10-11H2,1-7H3/t15-,16-,17-,19-,23-/m1/s1
InChIKeyBTSGYELSKKATFR-HMFTUFPWSA-N
MW456.53 g/mol
LogP0.75
Rot. Bonds5

About (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate

(2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 132548425) has the molecular formula C23H36O9 and a molecular weight of 456.53 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate
PubChem CID132548425
Molecular FormulaC23H36O9
Molecular Weight456.53 g/mol
Exact Mass456.24
IUPAC Name(2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate
SMILESCOc1cc(C(C)(C)C)c(OC(=O)[C@@]2(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)c(C(C)(C)C)c1
InChIInChI=1S/C23H36O9/c1-21(2,3)13-8-12(30-7)9-14(22(4,5)6)18(13)31-20(28)23(29)10-15(25)17(27)19(32-23)16(26)11-24/h8-9,15-17,19,24-27,29H,10-11H2,1-7H3/t15-,16-,17-,19-,23-/m1/s1
InChIKeyBTSGYELSKKATFR-HMFTUFPWSA-N
XLogP0.75
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 50.75
H-Bond Donors ≤ 55
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 (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate (CID 132548425) is (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate is COc1cc(C(C)(C)C)c(OC(=O)[C@@]2(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)c(C(C)(C)C)c1.
What is the InChIKey of (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is BTSGYELSKKATFR-HMFTUFPWSA-N. The full InChI is InChI=1S/C23H36O9/c1-21(2,3)13-8-12(30-7)9-14(22(4,5)6)18(13)31-20(28)23(29)10-15(25)17(27)19(32-23)16(26)11-24/h8-9,15-17,19,24-27,29H,10-11H2,1-7H3/t15-,16-,17-,19-,23-/m1/s1.
What are the key properties of (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate?
(2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 456.53 g/mol, XLogP of 0.75, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methoxyphenyl) (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 132548425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).