(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid

C16H26O8 — CID 22524433

IUPAC(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12-,13-,15-/m1/s1
InChIKeyLBTAFDHXNSPZSZ-BJZYWMRJSA-N
MW346.38 g/mol
LogP-0.61
Rot. Bonds4

About (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid

(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid (PubChem CID 22524433) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
PubChem CID22524433
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12-,13-,15-/m1/s1
InChIKeyLBTAFDHXNSPZSZ-BJZYWMRJSA-N
XLogP-0.61
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid?
The IUPAC name of (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid (CID 22524433) is (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid?
The canonical SMILES for (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid is CC1=C(C(=O)O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C1.
What is the InChIKey of (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid?
The InChIKey is LBTAFDHXNSPZSZ-BJZYWMRJSA-N. The full InChI is InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12-,13-,15-/m1/s1.
What are the key properties of (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid?
(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of -0.61, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 22524433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).