(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol

C26H31NO8 — CID 11477277

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol
SMILESC[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H25NO2.C4H6O6/c1-16-4-3-10-23(16)11-9-21-14-20-13-19(7-8-22(20)25-21)18-6-2-5-17(12-18)15-24;5-1(3(7)8)2(6)4(9)10/h2,5-8,12-14,16,24H,3-4,9-11,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
InChIKeyRHLDTIKRPXFDNP-NUFNRNBZSA-N
MW485.53 g/mol
LogP2.50
Rot. Bonds8

About (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol

(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol (PubChem CID 11477277) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol
PubChem CID11477277
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol
SMILESC[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H25NO2.C4H6O6/c1-16-4-3-10-23(16)11-9-21-14-20-13-19(7-8-22(20)25-21)18-6-2-5-17(12-18)15-24;5-1(3(7)8)2(6)4(9)10/h2,5-8,12-14,16,24H,3-4,9-11,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
InChIKeyRHLDTIKRPXFDNP-NUFNRNBZSA-N
XLogP2.50
TPSA151.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol (CID 11477277) is (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol is C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(CO)c3)ccc2o1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol?
The InChIKey is RHLDTIKRPXFDNP-NUFNRNBZSA-N. The full InChI is InChI=1S/C22H25NO2.C4H6O6/c1-16-4-3-10-23(16)11-9-21-14-20-13-19(7-8-22(20)25-21)18-6-2-5-17(12-18)15-24;5-1(3(7)8)2(6)4(9)10/h2,5-8,12-14,16,24H,3-4,9-11,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol?
(2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol has a molecular weight of 485.53 g/mol, XLogP of 2.50, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]methanol is sourced from PubChem (CID 11477277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).