1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

C24H30O11 — CID 57340962

IUPAC1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
SMILESCC1(O)CCC2C(C(=O)O)=COC(C[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)c3ccc(O)cc3)C21
InChIInChI=1S/C24H30O11/c1-24(32)7-6-13-14(22(29)30)10-33-15(18(13)24)8-16-21(20(28)19(27)17(9-25)34-16)35-23(31)11-2-4-12(26)5-3-11/h2-5,10,13,15-21,25-28,32H,6-9H2,1H3,(H,29,30)/t13?,15?,16-,17+,18?,19+,20-,21-,24?/m1/s1
InChIKeyNNQIUTZMZWCXII-ROGSXDQHSA-N
MW494.49 g/mol
LogP-0.07
Rot. Bonds6

About 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (PubChem CID 57340962) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID57340962
Molecular FormulaC24H30O11
Molecular Weight494.49 g/mol
Exact Mass494.18
IUPAC Name1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
SMILESCC1(O)CCC2C(C(=O)O)=COC(C[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)c3ccc(O)cc3)C21
InChIInChI=1S/C24H30O11/c1-24(32)7-6-13-14(22(29)30)10-33-15(18(13)24)8-16-21(20(28)19(27)17(9-25)34-16)35-23(31)11-2-4-12(26)5-3-11/h2-5,10,13,15-21,25-28,32H,6-9H2,1H3,(H,29,30)/t13?,15?,16-,17+,18?,19+,20-,21-,24?/m1/s1
InChIKeyNNQIUTZMZWCXII-ROGSXDQHSA-N
XLogP-0.07
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid with MolForge

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Related Compounds

(1S,4aS,7R,7aS)-1-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 163022015
(1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 124905108
1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 56776207
(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 163015960
(1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]oxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 163157337
(1S,4aS,5S,7R,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 124905163
[(1R,4aS,5S,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
CID 162982940
[8-[7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,7-dimethyloctyl] 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163104000
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate
CID 72745626
ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
CID 117065327
ethane;[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
CID 172897888

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (CID 57340962) is 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is CC1(O)CCC2C(C(=O)O)=COC(C[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3OC(=O)c3ccc(O)cc3)C21.
What is the InChIKey of 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is NNQIUTZMZWCXII-ROGSXDQHSA-N. The full InChI is InChI=1S/C24H30O11/c1-24(32)7-6-13-14(22(29)30)10-33-15(18(13)24)8-16-21(20(28)19(27)17(9-25)34-16)35-23(31)11-2-4-12(26)5-3-11/h2-5,10,13,15-21,25-28,32H,6-9H2,1H3,(H,29,30)/t13?,15?,16-,17+,18?,19+,20-,21-,24?/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid?
1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 494.49 g/mol, XLogP of -0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]methyl]-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 57340962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).