(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide

C17H31NO8 — CID 122495752

IUPAC(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide
SMILESCC(C)O[C@@H]1OC(C(=O)N(C)CC2OCCO2)[C@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H31NO8/c1-9(2)24-14-12(19)13(20)17(25-10(3)4)26-15(14)16(21)18(5)8-11-22-6-7-23-11/h9-15,17,19-20H,6-8H2,1-5H3/t12-,13+,14-,15?,17-/m1/s1
InChIKeyRMMQCMRGTOFNBJ-ZABMELLYSA-N
MW377.43 g/mol
LogP-0.52
Rot. Bonds7

About (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide

(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide (PubChem CID 122495752) has the molecular formula C17H31NO8 and a molecular weight of 377.43 g/mol. Its IUPAC name is (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide
PubChem CID122495752
Molecular FormulaC17H31NO8
Molecular Weight377.43 g/mol
Exact Mass377.20
IUPAC Name(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide
SMILESCC(C)O[C@@H]1OC(C(=O)N(C)CC2OCCO2)[C@H](OC(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H31NO8/c1-9(2)24-14-12(19)13(20)17(25-10(3)4)26-15(14)16(21)18(5)8-11-22-6-7-23-11/h9-15,17,19-20H,6-8H2,1-5H3/t12-,13+,14-,15?,17-/m1/s1
InChIKeyRMMQCMRGTOFNBJ-ZABMELLYSA-N
XLogP-0.52
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide?
The IUPAC name of (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide (CID 122495752) is (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide.
What is the SMILES notation for (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide?
The canonical SMILES for (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide is CC(C)O[C@@H]1OC(C(=O)N(C)CC2OCCO2)[C@H](OC(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide?
The InChIKey is RMMQCMRGTOFNBJ-ZABMELLYSA-N. The full InChI is InChI=1S/C17H31NO8/c1-9(2)24-14-12(19)13(20)17(25-10(3)4)26-15(14)16(21)18(5)8-11-22-6-7-23-11/h9-15,17,19-20H,6-8H2,1-5H3/t12-,13+,14-,15?,17-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide?
(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide has a molecular weight of 377.43 g/mol, XLogP of -0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-N-methyl-3,6-di(propan-2-yloxy)oxane-2-carboxamide is sourced from PubChem (CID 122495752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).