(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

C30H30O15 — CID 44545863

IUPAC(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC4O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3o2)cc1
InChIInChI=1S/C30H30O15/c1-13(31)40-25-26(41-14(2)32)28(42-15(3)33)30(45-27(25)29(35)36)44-21-12-20-22(24(39-6)23(21)38-5)18(34)11-19(43-20)16-7-9-17(37-4)10-8-16/h7-12,25-28,30H,1-6H3,(H,35,36)/t25-,26-,27-,28+,30?/m0/s1
InChIKeyHACBKSDPODGTPS-FTVDGDNDSA-N
MW630.56 g/mol
LogP2.47
Rot. Bonds10

About (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 44545863) has the molecular formula C30H30O15 and a molecular weight of 630.56 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
PubChem CID44545863
Molecular FormulaC30H30O15
Molecular Weight630.56 g/mol
Exact Mass630.16
IUPAC Name(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC4O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3o2)cc1
InChIInChI=1S/C30H30O15/c1-13(31)40-25-26(41-14(2)32)28(42-15(3)33)30(45-27(25)29(35)36)44-21-12-20-22(24(39-6)23(21)38-5)18(34)11-19(43-20)16-7-9-17(37-4)10-8-16/h7-12,25-28,30H,1-6H3,(H,35,36)/t25-,26-,27-,28+,30?/m0/s1
InChIKeyHACBKSDPODGTPS-FTVDGDNDSA-N
XLogP2.47
TPSA192.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]peroxyoxane-2-carboxylic acid
CID 91310372
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(5-hydroxy-6,7-dimethoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl acetate
CID 57327455
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid
CID 162924415
methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440
[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 162855199
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
CID 166926994
[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
4-acetyloxy-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid
CID 74977668
(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 163166751
[(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 154496167

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 44545863) is (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC4O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3o2)cc1.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
The InChIKey is HACBKSDPODGTPS-FTVDGDNDSA-N. The full InChI is InChI=1S/C30H30O15/c1-13(31)40-25-26(41-14(2)32)28(42-15(3)33)30(45-27(25)29(35)36)44-21-12-20-22(24(39-6)23(21)38-5)18(34)11-19(43-20)16-7-9-17(37-4)10-8-16/h7-12,25-28,30H,1-6H3,(H,35,36)/t25-,26-,27-,28+,30?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid has a molecular weight of 630.56 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[5,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 44545863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).