7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid

C18H26O16 — CID 162842865

IUPAC7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid
SMILESCC1OC2OC3C(OC(C(=O)O)C(O)C3OC3OC(C(=O)O)C(O)C(O)C3O)OC2C(O)C1O
InChIInChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28)
InChIKeyQWWWBLPKYYPPLX-UHFFFAOYSA-N
MW498.39 g/mol
LogP-5.32
Rot. Bonds4

About 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid

7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid (PubChem CID 162842865) has the molecular formula C18H26O16 and a molecular weight of 498.39 g/mol. Its IUPAC name is 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid.

Molecular Properties

Compound Name7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid
PubChem CID162842865
Molecular FormulaC18H26O16
Molecular Weight498.39 g/mol
Exact Mass498.12
IUPAC Name7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid
SMILESCC1OC2OC3C(OC(C(=O)O)C(O)C3OC3OC(C(=O)O)C(O)C(O)C3O)OC2C(O)C1O
InChIInChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28)
InChIKeyQWWWBLPKYYPPLX-UHFFFAOYSA-N
XLogP-5.32
TPSA251.36 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.39
LogP ≤ 5-5.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid with MolForge

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Related Compounds

6-(4,5-dihydroxy-2,6-dimethyloxan-3-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 21018224
(3S,4S,5S)-3,4,5-trihydroxy-6-[(3S,4R)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxane-2-carboxylic acid
CID 163072589
(2S,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 91848298
6-[2-[2-carboxy-4,5-dihydroxy-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162990335
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-carboxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91861422
(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171125578
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91855230
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352

Frequently Asked Questions

What is the IUPAC name of 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid?
The IUPAC name of 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid (CID 162842865) is 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid.
What is the SMILES notation for 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid?
The canonical SMILES for 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid is CC1OC2OC3C(OC(C(=O)O)C(O)C3OC3OC(C(=O)O)C(O)C(O)C3O)OC2C(O)C1O.
What is the InChIKey of 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid?
The InChIKey is QWWWBLPKYYPPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28).
What are the key properties of 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid?
7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid has a molecular weight of 498.39 g/mol, XLogP of -5.32, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-6,13,14-trihydroxy-12-methyl-2,4,9,11-tetraoxatricyclo[8.4.0.03,8]tetradecane-5-carboxylic acid is sourced from PubChem (CID 162842865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).