(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid

C21H37NO9 — CID 154621071

IUPAC(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
SMILESCC(=O)NC1[C@H](CO)OC(CO)[C@@H](C)[C@H]1COC[C@@H]1OC(C(=O)O)[C@@H](CO)[C@@H](C)C1C
InChIInChI=1S/C21H37NO9/c1-10-11(2)18(31-20(21(27)28)14(10)5-23)9-29-8-15-12(3)16(6-24)30-17(7-25)19(15)22-13(4)26/h10-12,14-20,23-25H,5-9H2,1-4H3,(H,22,26)(H,27,28)/t10-,11?,12-,14-,15+,16?,17-,18-,19?,20?/m0/s1
InChIKeyRDTXZUWNDVFMKT-NJJCMQAFSA-N
MW447.53 g/mol
LogP-0.76
Rot. Bonds9

About (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid

(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid (PubChem CID 154621071) has the molecular formula C21H37NO9 and a molecular weight of 447.53 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
PubChem CID154621071
Molecular FormulaC21H37NO9
Molecular Weight447.53 g/mol
Exact Mass447.25
IUPAC Name(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
SMILESCC(=O)NC1[C@H](CO)OC(CO)[C@@H](C)[C@H]1COC[C@@H]1OC(C(=O)O)[C@@H](CO)[C@@H](C)C1C
InChIInChI=1S/C21H37NO9/c1-10-11(2)18(31-20(21(27)28)14(10)5-23)9-29-8-15-12(3)16(6-24)30-17(7-25)19(15)22-13(4)26/h10-12,14-20,23-25H,5-9H2,1-4H3,(H,22,26)(H,27,28)/t10-,11?,12-,14-,15+,16?,17-,18-,19?,20?/m0/s1
InChIKeyRDTXZUWNDVFMKT-NJJCMQAFSA-N
XLogP-0.76
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,4R,6R)-6-[[(3S,4S,6R)-5-amino-2,6-bis(hydroxymethyl)-4-methyloxan-3-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid
CID 59064316
(3S,4R,6R)-3-(hydroxymethyl)-6-[[(3S,4S,6R)-6-(hydroxymethyl)-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-4,5-dimethyloxane-2-carboxylic acid
CID 59064324
(3S,4R,6R)-3-[[(2R,4R,5S)-3-acetamido-4-[[(2R,4R,5S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(2R,4R,5S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methoxy]-4,5-dihydroxyoxane-2-carboxylic acid
CID 123775297
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylate
CID 59036447
N-[(2R,3R,4S,5S,6S)-5-methyl-2,4-bis(2-phenylethyl)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 71300186
3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 58719516
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413629
N-[(2S,3S,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide
CID 134413631
(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carboxylic acid
CID 129100441
N-[(2R,5S)-5-ethyl-4-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 54151858
3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 142592620

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
The IUPAC name of (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid (CID 154621071) is (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid.
What is the SMILES notation for (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
The canonical SMILES for (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid is CC(=O)NC1[C@H](CO)OC(CO)[C@@H](C)[C@H]1COC[C@@H]1OC(C(=O)O)[C@@H](CO)[C@@H](C)C1C.
What is the InChIKey of (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
The InChIKey is RDTXZUWNDVFMKT-NJJCMQAFSA-N. The full InChI is InChI=1S/C21H37NO9/c1-10-11(2)18(31-20(21(27)28)14(10)5-23)9-29-8-15-12(3)16(6-24)30-17(7-25)19(15)22-13(4)26/h10-12,14-20,23-25H,5-9H2,1-4H3,(H,22,26)(H,27,28)/t10-,11?,12-,14-,15+,16?,17-,18-,19?,20?/m0/s1.
What are the key properties of (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid?
(3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid has a molecular weight of 447.53 g/mol, XLogP of -0.76, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[[(2R,4R,5S)-3-acetamido-2,6-bis(hydroxymethyl)-5-methyloxan-4-yl]methoxymethyl]-3-(hydroxymethyl)-4,5-dimethyloxane-2-carboxylic acid is sourced from PubChem (CID 154621071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).