4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

C31H32O14 — CID 163151357

IUPAC4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILESCC(=O)OC1OC2C(C)OC(c3ccc4c(c3O)C(=O)c3ccc(CC(C)(O)CC(=O)O)c(O)c3C4=O)CC2OC1CC(=O)O
InChIInChI=1S/C31H32O14/c1-12-29-19(44-20(9-21(33)34)30(45-29)43-13(2)32)8-18(42-12)15-6-7-17-24(26(15)38)28(40)16-5-4-14(25(37)23(16)27(17)39)10-31(3,41)11-22(35)36/h4-7,12,18-20,29-30,37-38,41H,8-11H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyNLESMJMJAGYDOC-UHFFFAOYSA-N
MW628.58 g/mol
LogP2.01
Rot. Bonds8

About 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (PubChem CID 163151357) has the molecular formula C31H32O14 and a molecular weight of 628.58 g/mol. Its IUPAC name is 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
PubChem CID163151357
Molecular FormulaC31H32O14
Molecular Weight628.58 g/mol
Exact Mass628.18
IUPAC Name4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
SMILESCC(=O)OC1OC2C(C)OC(c3ccc4c(c3O)C(=O)c3ccc(CC(C)(O)CC(=O)O)c(O)c3C4=O)CC2OC1CC(=O)O
InChIInChI=1S/C31H32O14/c1-12-29-19(44-20(9-21(33)34)30(45-29)43-13(2)32)8-18(42-12)15-6-7-17-24(26(15)38)28(40)16-5-4-14(25(37)23(16)27(17)39)10-31(3,41)11-22(35)36/h4-7,12,18-20,29-30,37-38,41H,8-11H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyNLESMJMJAGYDOC-UHFFFAOYSA-N
XLogP2.01
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 164625281
(3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 162889213
(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 102081860
4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid
CID 76513740
(3R)-4-[6-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxybutanoic acid
CID 163194717
4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid
CID 73092524
(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid
CID 139588789
2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162888267
2-[(1S,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,6,10-trihydroxy-8-methyltetracene-5,12-dione
CID 163109843
9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
CID 163195305
(3R)-4-[9,10-dioxo-1,5-bis(phenylmethoxy)anthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 56934692
methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 85096908

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (CID 163151357) is 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is CC(=O)OC1OC2C(C)OC(c3ccc4c(c3O)C(=O)c3ccc(CC(C)(O)CC(=O)O)c(O)c3C4=O)CC2OC1CC(=O)O.
What is the InChIKey of 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is NLESMJMJAGYDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O14/c1-12-29-19(44-20(9-21(33)34)30(45-29)43-13(2)32)8-18(42-12)15-6-7-17-24(26(15)38)28(40)16-5-4-14(25(37)23(16)27(17)39)10-31(3,41)11-22(35)36/h4-7,12,18-20,29-30,37-38,41H,8-11H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?
4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 628.58 g/mol, XLogP of 2.01, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 163151357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).