(2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide

C15H27NO7 — CID 10759052

IUPAC(2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]1OC(C)(C)OC[C@H]1O
InChIInChI=1S/C15H27NO7/c1-5-16(6-2)14(20)13-12(22-13)10(19)9(18)11-8(17)7-21-15(3,4)23-11/h8-13,17-19H,5-7H2,1-4H3/t8-,9-,10+,11-,12-,13+/m1/s1
InChIKeyMMGPVVWEONOWCO-LYUGOTMTSA-N
MW333.38 g/mol
LogP-1.14
Rot. Bonds6

About (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide

(2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide (PubChem CID 10759052) has the molecular formula C15H27NO7 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide
PubChem CID10759052
Molecular FormulaC15H27NO7
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Name(2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]1OC(C)(C)OC[C@H]1O
InChIInChI=1S/C15H27NO7/c1-5-16(6-2)14(20)13-12(22-13)10(19)9(18)11-8(17)7-21-15(3,4)23-11/h8-13,17-19H,5-7H2,1-4H3/t8-,9-,10+,11-,12-,13+/m1/s1
InChIKeyMMGPVVWEONOWCO-LYUGOTMTSA-N
XLogP-1.14
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide (CID 10759052) is (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide is CCN(CC)C(=O)[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]1OC(C)(C)OC[C@H]1O.
What is the InChIKey of (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide?
The InChIKey is MMGPVVWEONOWCO-LYUGOTMTSA-N. The full InChI is InChI=1S/C15H27NO7/c1-5-16(6-2)14(20)13-12(22-13)10(19)9(18)11-8(17)7-21-15(3,4)23-11/h8-13,17-19H,5-7H2,1-4H3/t8-,9-,10+,11-,12-,13+/m1/s1.
What are the key properties of (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide?
(2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide has a molecular weight of 333.38 g/mol, XLogP of -1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(1S,2R)-1,2-dihydroxy-2-[(4R,5R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-N,N-diethyloxirane-2-carboxamide is sourced from PubChem (CID 10759052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).