3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid

C19H32O6 — CID 58774205

IUPAC3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid
SMILESCC1OC(C)(C)C(C)C(O)C1COCC1CC(C(=O)O)=CC(O)C1C
InChIInChI=1S/C19H32O6/c1-10-14(6-13(18(22)23)7-16(10)20)8-24-9-15-12(3)25-19(4,5)11(2)17(15)21/h7,10-12,14-17,20-21H,6,8-9H2,1-5H3,(H,22,23)
InChIKeyZXPHWQWJGIXCAI-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.84
Rot. Bonds5

About 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid

3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid (PubChem CID 58774205) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid
PubChem CID58774205
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid
SMILESCC1OC(C)(C)C(C)C(O)C1COCC1CC(C(=O)O)=CC(O)C1C
InChIInChI=1S/C19H32O6/c1-10-14(6-13(18(22)23)7-16(10)20)8-24-9-15-12(3)25-19(4,5)11(2)17(15)21/h7,10-12,14-17,20-21H,6,8-9H2,1-5H3,(H,22,23)
InChIKeyZXPHWQWJGIXCAI-UHFFFAOYSA-N
XLogP1.84
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid with MolForge

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Related Compounds

3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)cyclohexene-1-carboxylic acid
CID 15730597
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 90866160
(2S,4R)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,3,5,6,6-pentamethyloxan-3-yl]methoxymethyl]-2,3-dimethyl-3,4-dihydropyran-6-carboxylic acid
CID 71121624
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
CID 131836363
(2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 91393402
2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4-hydroxy-3-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 59069044
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
(1S,2R,3S,4S,5S)-2-amino-3,4-dimethyl-5-(phenylmethoxymethyl)cyclopentan-1-ol
CID 58451425
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
CID 162154749

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid?
The IUPAC name of 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid (CID 58774205) is 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid is CC1OC(C)(C)C(C)C(O)C1COCC1CC(C(=O)O)=CC(O)C1C.
What is the InChIKey of 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid?
The InChIKey is ZXPHWQWJGIXCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-10-14(6-13(18(22)23)7-16(10)20)8-24-9-15-12(3)25-19(4,5)11(2)17(15)21/h7,10-12,14-17,20-21H,6,8-9H2,1-5H3,(H,22,23).
What are the key properties of 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid?
3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(4-hydroxy-2,5,6,6-tetramethyloxan-3-yl)methoxymethyl]-4-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 58774205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).