(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H20O9 — CID 171395142

IUPAC(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16+/m0/s1/i1D3,2D2,7D2
InChIKeyHVFINIMQRFKIPD-QNCYANCPSA-N
MW363.37 g/mol
LogP-0.48
Rot. Bonds7

About (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171395142) has the molecular formula C16H20O9 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171395142
Molecular FormulaC16H20O9
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16+/m0/s1/i1D3,2D2,7D2
InChIKeyHVFINIMQRFKIPD-QNCYANCPSA-N
XLogP-0.48
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171395142) is (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is HVFINIMQRFKIPD-QNCYANCPSA-N. The full InChI is InChI=1S/C16H20O9/c1-2-7-23-15(22)8-3-5-9(6-4-8)24-16-12(19)10(17)11(18)13(25-16)14(20)21/h3-6,10-13,16-19H,2,7H2,1H3,(H,20,21)/t10-,11-,12+,13-,16+/m0/s1/i1D3,2D2,7D2.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of -0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(1,1,2,2,3,3,3-heptadeuteriopropoxycarbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171395142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).