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

C29H32O15 — CID 175961102

IUPAC2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3-methoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2-methoxybenzaldehyde
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)c(OC)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.COc1cc(O)ccc1C=O
InChIInChI=1S/C21H24O12.C8H8O3/c1-30-15-5-11(4-3-10(15)9-22)32-21-14(8-18(27)28)12(6-16(23)24)13(7-17(25)26)19(33-21)20(29)31-2;1-11-8-4-7(10)3-2-6(8)5-9/h3-5,9,12-14,19,21H,6-8H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);2-5,10H,1H3/t12-,13-,14+,19-,21+;/m0./s1
InChIKeyGAVLZEWTQMZXSJ-DMKBCXDLSA-N
MW620.56 g/mol
LogP2.27
Rot. Bonds13

About 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

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 (PubChem CID 175961102) has the molecular formula C29H32O15 and a molecular weight of 620.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3-methoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2-methoxybenzaldehyde
PubChem CID175961102
Molecular FormulaC29H32O15
Molecular Weight620.56 g/mol
Exact Mass620.17
IUPAC Name2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-(4-formyl-3-methoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2-methoxybenzaldehyde
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)c(OC)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.COc1cc(O)ccc1C=O
InChIInChI=1S/C21H24O12.C8H8O3/c1-30-15-5-11(4-3-10(15)9-22)32-21-14(8-18(27)28)12(6-16(23)24)13(7-17(25)26)19(33-21)20(29)31-2;1-11-8-4-7(10)3-2-6(8)5-9/h3-5,9,12-14,19,21H,6-8H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);2-5,10H,1H3/t12-,13-,14+,19-,21+;/m0./s1
InChIKeyGAVLZEWTQMZXSJ-DMKBCXDLSA-N
XLogP2.27
TPSA229.49 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-methoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2-methoxybenzaldehyde with MolForge

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Related Compounds

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
2-[3,5-bis(carboxymethyl)-2-[4-(hydroxymethyl)-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175803579
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
4-(4-formyl-3-methoxyphenoxy)butanoic acid
CID 2759226
2-[2,3,5-tris(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 129048068
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 155230002
methyl (2R,3R)-2-[4-[(Z)-1-(4-hydroxy-2-methoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-methoxyphenyl]-6-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10077610
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-(2-azidoethoxy)ethoxy]-2-formylphenoxy]oxane-2-carboxylate
CID 121376243
2-[(2S,3R,4S,5S,6S)-2-[[(4aR,10aR)-6-acetyloxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 155229982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)c(OC)c2)[C@H](CC(=O)O)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.COc1cc(O)ccc1C=O.
What is the InChIKey of 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?
The InChIKey is GAVLZEWTQMZXSJ-DMKBCXDLSA-N. The full InChI is InChI=1S/C21H24O12.C8H8O3/c1-30-15-5-11(4-3-10(15)9-22)32-21-14(8-18(27)28)12(6-16(23)24)13(7-17(25)26)19(33-21)20(29)31-2;1-11-8-4-7(10)3-2-6(8)5-9/h3-5,9,12-14,19,21H,6-8H2,1-2H3,(H,23,24)(H,25,26)(H,27,28);2-5,10H,1H3/t12-,13-,14+,19-,21+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 620.56 g/mol, XLogP of 2.27, 13 rotatable bonds, 4 hydrogen bond donors, and 12 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-methoxyphenoxy)-6-methoxycarbonyloxan-4-yl]acetic acid;4-hydroxy-2-methoxybenzaldehyde is sourced from PubChem (CID 175961102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).