2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

C20H23NO13 — CID 175803579

IUPAC2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)C1OC(Oc2ccc(CO)cc2[N+](=O)[O-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C20H23NO13/c1-32-19(29)18-11(6-16(25)26)10(5-15(23)24)12(7-17(27)28)20(34-18)33-14-3-2-9(8-22)4-13(14)21(30)31/h2-4,10-12,18,20,22H,5-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyUNTRHGNFKBKTSO-UHFFFAOYSA-N
MW485.40 g/mol
LogP0.64
Rot. Bonds11

About 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid

2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (PubChem CID 175803579) has the molecular formula C20H23NO13 and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
PubChem CID175803579
Molecular FormulaC20H23NO13
Molecular Weight485.40 g/mol
Exact Mass485.12
IUPAC Name2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)C1OC(Oc2ccc(CO)cc2[N+](=O)[O-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O
InChIInChI=1S/C20H23NO13/c1-32-19(29)18-11(6-16(25)26)10(5-15(23)24)12(7-17(27)28)20(34-18)33-14-3-2-9(8-22)4-13(14)21(30)31/h2-4,10-12,18,20,22H,5-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyUNTRHGNFKBKTSO-UHFFFAOYSA-N
XLogP0.64
TPSA220.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175033122
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701
methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101047699
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol
CID 71027417
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3-methoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2-methoxybenzaldehyde
CID 175961102
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 10842048
2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175061559
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The IUPAC name of 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid (CID 175803579) is 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is COC(=O)C1OC(Oc2ccc(CO)cc2[N+](=O)[O-])C(CC(=O)O)C(CC(=O)O)C1CC(=O)O.
What is the InChIKey of 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
The InChIKey is UNTRHGNFKBKTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO13/c1-32-19(29)18-11(6-16(25)26)10(5-15(23)24)12(7-17(27)28)20(34-18)33-14-3-2-9(8-22)4-13(14)21(30)31/h2-4,10-12,18,20,22H,5-8H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid?
2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid has a molecular weight of 485.40 g/mol, XLogP of 0.64, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid is sourced from PubChem (CID 175803579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).