2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid

C14H16O9 — CID 3084041

IUPAC2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16O9/c15-9-8(23-14(21)11(17)10(9)16)5-22-13(20)7-4-2-1-3-6(7)12(18)19/h1-4,8-11,14-17,21H,5H2,(H,18,19)/t8-,9-,10+,11-,14-/m1/s1
InChIKeyTXZSUUPEIZWNOL-YNXVLUOKSA-N
MW328.27 g/mol
LogP-1.66
Rot. Bonds4

About 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid

2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid (PubChem CID 3084041) has the molecular formula C14H16O9 and a molecular weight of 328.27 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
PubChem CID3084041
Molecular FormulaC14H16O9
Molecular Weight328.27 g/mol
Exact Mass328.08
IUPAC Name2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16O9/c15-9-8(23-14(21)11(17)10(9)16)5-22-13(20)7-4-2-1-3-6(7)12(18)19/h1-4,8-11,14-17,21H,5H2,(H,18,19)/t8-,9-,10+,11-,14-/m1/s1
InChIKeyTXZSUUPEIZWNOL-YNXVLUOKSA-N
XLogP-1.66
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.27
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid (CID 3084041) is 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid?
The InChIKey is TXZSUUPEIZWNOL-YNXVLUOKSA-N. The full InChI is InChI=1S/C14H16O9/c15-9-8(23-14(21)11(17)10(9)16)5-22-13(20)7-4-2-1-3-6(7)12(18)19/h1-4,8-11,14-17,21H,5H2,(H,18,19)/t8-,9-,10+,11-,14-/m1/s1.
What are the key properties of 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid?
2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid has a molecular weight of 328.27 g/mol, XLogP of -1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 3084041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).