(E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid

C15H26O6 — CID 139584678

IUPAC(E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid
SMILESC/C(=C\C(O)C(O)C(C)(O)C1CCC(CO)CC1)C(=O)O
InChIInChI=1S/C15H26O6/c1-9(14(19)20)7-12(17)13(18)15(2,21)11-5-3-10(8-16)4-6-11/h7,10-13,16-18,21H,3-6,8H2,1-2H3,(H,19,20)/b9-7+
InChIKeyRXXXOLSHEDHXLP-VQHVLOKHSA-N
MW302.37 g/mol
LogP0.29
Rot. Bonds6

About (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid

(E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid (PubChem CID 139584678) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid
PubChem CID139584678
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name(E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid
SMILESC/C(=C\C(O)C(O)C(C)(O)C1CCC(CO)CC1)C(=O)O
InChIInChI=1S/C15H26O6/c1-9(14(19)20)7-12(17)13(18)15(2,21)11-5-3-10(8-16)4-6-11/h7,10-13,16-18,21H,3-6,8H2,1-2H3,(H,19,20)/b9-7+
InChIKeyRXXXOLSHEDHXLP-VQHVLOKHSA-N
XLogP0.29
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid?
The IUPAC name of (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid (CID 139584678) is (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid is C/C(=C\C(O)C(O)C(C)(O)C1CCC(CO)CC1)C(=O)O.
What is the InChIKey of (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid?
The InChIKey is RXXXOLSHEDHXLP-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H26O6/c1-9(14(19)20)7-12(17)13(18)15(2,21)11-5-3-10(8-16)4-6-11/h7,10-13,16-18,21H,3-6,8H2,1-2H3,(H,19,20)/b9-7+.
What are the key properties of (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid?
(E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid has a molecular weight of 302.37 g/mol, XLogP of 0.29, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5,6-trihydroxy-6-[4-(hydroxymethyl)cyclohexyl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 139584678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).