2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde

C31H36O17 — CID 175961146

IUPAC2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(OC)c(C=O)c(OC)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.COc1cc(O)cc(OC)c1C=O
InChIInChI=1S/C22H26O13.C9H10O4/c1-31-15-4-10(5-16(32-2)14(15)9-23)34-22-13(8-19(28)29)11(6-17(24)25)12(7-18(26)27)20(35-22)21(30)33-3;1-12-8-3-6(11)4-9(13-2)7(8)5-10/h4-5,9,11-13,20,22H,6-8H2,1-3H3,(H,24,25)(H,26,27)(H,28,29);3-5,11H,1-2H3/t11-,12-,13+,20-,22+;/m0./s1
InChIKeyOPLJWLIYEAQAFZ-FJZQRJNJSA-N
MW680.61 g/mol
LogP2.29
Rot. Bonds15

About 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde

2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde (PubChem CID 175961146) has the molecular formula C31H36O17 and a molecular weight of 680.61 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde
PubChem CID175961146
Molecular FormulaC31H36O17
Molecular Weight680.61 g/mol
Exact Mass680.20
IUPAC Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(OC)c(C=O)c(OC)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.COc1cc(O)cc(OC)c1C=O
InChIInChI=1S/C22H26O13.C9H10O4/c1-31-15-4-10(5-16(32-2)14(15)9-23)34-22-13(8-19(28)29)11(6-17(24)25)12(7-18(26)27)20(35-22)21(30)33-3;1-12-8-3-6(11)4-9(13-2)7(8)5-10/h4-5,9,11-13,20,22H,6-8H2,1-3H3,(H,24,25)(H,26,27)(H,28,29);3-5,11H,1-2H3/t11-,12-,13+,20-,22+;/m0./s1
InChIKeyOPLJWLIYEAQAFZ-FJZQRJNJSA-N
XLogP2.29
TPSA247.95 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde?
The IUPAC name of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde (CID 175961146) is 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde?
The canonical SMILES for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde is COC(=O)[C@H]1O[C@@H](Oc2cc(OC)c(C=O)c(OC)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.COc1cc(O)cc(OC)c1C=O.
What is the InChIKey of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde?
The InChIKey is OPLJWLIYEAQAFZ-FJZQRJNJSA-N. The full InChI is InChI=1S/C22H26O13.C9H10O4/c1-31-15-4-10(5-16(32-2)14(15)9-23)34-22-13(8-19(28)29)11(6-17(24)25)12(7-18(26)27)20(35-22)21(30)33-3;1-12-8-3-6(11)4-9(13-2)7(8)5-10/h4-5,9,11-13,20,22H,6-8H2,1-3H3,(H,24,25)(H,26,27)(H,28,29);3-5,11H,1-2H3/t11-,12-,13+,20-,22+;/m0./s1.
What are the key properties of 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde?
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde has a molecular weight of 680.61 g/mol, XLogP of 2.29, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3,5-dimethoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2,6-dimethoxybenzaldehyde is sourced from PubChem (CID 175961146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).