(E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid

C12H22O5 — CID 71508063

IUPAC(E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid
SMILESCC[C@@H](O)C[C@H](C)[C@H](O)[C@](C)(O)/C=C/C(=O)O
InChIInChI=1S/C12H22O5/c1-4-9(13)7-8(2)11(16)12(3,17)6-5-10(14)15/h5-6,8-9,11,13,16-17H,4,7H2,1-3H3,(H,14,15)/b6-5+/t8-,9+,11-,12+/m0/s1
InChIKeyWNKFNBXXHFQUQJ-KDWKYPSUSA-N
MW246.30 g/mol
LogP0.54
Rot. Bonds7

About (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid

(E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid (PubChem CID 71508063) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid
PubChem CID71508063
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid
SMILESCC[C@@H](O)C[C@H](C)[C@H](O)[C@](C)(O)/C=C/C(=O)O
InChIInChI=1S/C12H22O5/c1-4-9(13)7-8(2)11(16)12(3,17)6-5-10(14)15/h5-6,8-9,11,13,16-17H,4,7H2,1-3H3,(H,14,15)/b6-5+/t8-,9+,11-,12+/m0/s1
InChIKeyWNKFNBXXHFQUQJ-KDWKYPSUSA-N
XLogP0.54
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid?
The IUPAC name of (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid (CID 71508063) is (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid.
What is the SMILES notation for (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid?
The canonical SMILES for (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid is CC[C@@H](O)C[C@H](C)[C@H](O)[C@](C)(O)/C=C/C(=O)O.
What is the InChIKey of (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid?
The InChIKey is WNKFNBXXHFQUQJ-KDWKYPSUSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-9(13)7-8(2)11(16)12(3,17)6-5-10(14)15/h5-6,8-9,11,13,16-17H,4,7H2,1-3H3,(H,14,15)/b6-5+/t8-,9+,11-,12+/m0/s1.
What are the key properties of (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid?
(E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid has a molecular weight of 246.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,6S,8R)-4,5,8-trihydroxy-4,6-dimethyldec-2-enoic acid is sourced from PubChem (CID 71508063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).