(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H21NO10 — CID 101412977

IUPAC(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=N[C@@H]2C(C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@@H]2O1
InChIInChI=1S/C14H21NO10/c1-3-15-6-5(7(17)4(2-16)24-14(6)23-3)11-9(19)8(18)10(20)12(25-11)13(21)22/h4-12,14,16-20H,2H2,1H3,(H,21,22)/t4-,5?,6-,7-,8-,9-,10+,11?,12+,14+/m1/s1
InChIKeyKPBPXXVFBBGLRX-BIZWOBJISA-N
MW363.32 g/mol
LogP-3.57
Rot. Bonds3

About (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 101412977) has the molecular formula C14H21NO10 and a molecular weight of 363.32 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID101412977
Molecular FormulaC14H21NO10
Molecular Weight363.32 g/mol
Exact Mass363.12
IUPAC Name(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1=N[C@@H]2C(C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@@H]2O1
InChIInChI=1S/C14H21NO10/c1-3-15-6-5(7(17)4(2-16)24-14(6)23-3)11-9(19)8(18)10(20)12(25-11)13(21)22/h4-12,14,16-20H,2H2,1H3,(H,21,22)/t4-,5?,6-,7-,8-,9-,10+,11?,12+,14+/m1/s1
InChIKeyKPBPXXVFBBGLRX-BIZWOBJISA-N
XLogP-3.57
TPSA178.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 5-3.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 101412977) is (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1=N[C@@H]2C(C3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](CO)O[C@@H]2O1.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is KPBPXXVFBBGLRX-BIZWOBJISA-N. The full InChI is InChI=1S/C14H21NO10/c1-3-15-6-5(7(17)4(2-16)24-14(6)23-3)11-9(19)8(18)10(20)12(25-11)13(21)22/h4-12,14,16-20H,2H2,1H3,(H,21,22)/t4-,5?,6-,7-,8-,9-,10+,11?,12+,14+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 363.32 g/mol, XLogP of -3.57, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101412977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).