bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine

C20H29NO13 — CID 6446660

IUPACbis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine
SMILESCC1C(c2ccccc2)OCCN1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C12H17NO.2C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;2*5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyBCCGKQFZUUQSEX-WBPXWQEISA-N
MW491.45 g/mol
LogP-2.17
Rot. Bonds7

About bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine

bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine (PubChem CID 6446660) has the molecular formula C20H29NO13 and a molecular weight of 491.45 g/mol. Its IUPAC name is bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine.

Molecular Properties

Compound Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine
PubChem CID6446660
Molecular FormulaC20H29NO13
Molecular Weight491.45 g/mol
Exact Mass491.16
IUPAC Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine
SMILESCC1C(c2ccccc2)OCCN1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C12H17NO.2C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;2*5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
InChIKeyBCCGKQFZUUQSEX-WBPXWQEISA-N
XLogP-2.17
TPSA242.59 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 5-2.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine?
The IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine (CID 6446660) is bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine.
What is the SMILES notation for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine?
The canonical SMILES for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine is CC1C(c2ccccc2)OCCN1C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine?
The InChIKey is BCCGKQFZUUQSEX-WBPXWQEISA-N. The full InChI is InChI=1S/C12H17NO.2C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;2*5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1.
What are the key properties of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine?
bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine has a molecular weight of 491.45 g/mol, XLogP of -2.17, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3,4-dimethyl-2-phenylmorpholine is sourced from PubChem (CID 6446660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).