(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide

C13H23NO8 — CID 122495909

IUPAC(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide
SMILESCO[C@@H]1OC(C(=O)N(C)CC2OCCO2)[C@H](OC)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO8/c1-14(6-7-20-4-5-21-7)12(17)11-10(18-2)8(15)9(16)13(19-3)22-11/h7-11,13,15-16H,4-6H2,1-3H3/t8-,9+,10-,11?,13-/m1/s1
InChIKeyPGZAIJRKDMWVMN-NSVQFTCYSA-N
MW321.33 g/mol
LogP-2.07
Rot. Bonds5

About (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide

(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide (PubChem CID 122495909) has the molecular formula C13H23NO8 and a molecular weight of 321.33 g/mol. Its IUPAC name is (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide.

Molecular Properties

Compound Name(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide
PubChem CID122495909
Molecular FormulaC13H23NO8
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide
SMILESCO[C@@H]1OC(C(=O)N(C)CC2OCCO2)[C@H](OC)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO8/c1-14(6-7-20-4-5-21-7)12(17)11-10(18-2)8(15)9(16)13(19-3)22-11/h7-11,13,15-16H,4-6H2,1-3H3/t8-,9+,10-,11?,13-/m1/s1
InChIKeyPGZAIJRKDMWVMN-NSVQFTCYSA-N
XLogP-2.07
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-2.07
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-3,6-dimethoxy-N-methyloxane-2-carboxamide?
The IUPAC name of (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide (CID 122495909) is (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide.
What is the SMILES notation for (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide?
The canonical SMILES for (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide is CO[C@@H]1OC(C(=O)N(C)CC2OCCO2)[C@H](OC)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide?
The InChIKey is PGZAIJRKDMWVMN-NSVQFTCYSA-N. The full InChI is InChI=1S/C13H23NO8/c1-14(6-7-20-4-5-21-7)12(17)11-10(18-2)8(15)9(16)13(19-3)22-11/h7-11,13,15-16H,4-6H2,1-3H3/t8-,9+,10-,11?,13-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide?
(3R,4R,5S,6R)-N-(1,3-dioxolan-2-ylmethyl)-4,5-dihydroxy-3,6-dimethoxy-N-methyloxane-2-carboxamide has a molecular weight of 321.33 g/mol, XLogP of -2.07, 5 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-3,6-dimethoxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 122495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).