(1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol

C15H24O4 — CID 156580568

IUPAC(1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol
SMILESCC(C=CC1=C(CO)C(O)C[C@H](O)C1(C)C)=CCO
InChIInChI=1S/C15H24O4/c1-10(6-7-16)4-5-12-11(9-17)13(18)8-14(19)15(12,2)3/h4-6,13-14,16-19H,7-9H2,1-3H3/t13?,14-/m0/s1
InChIKeyXBAKLQFUYLBTHQ-KZUDCZAMSA-N
MW268.35 g/mol
LogP0.92
Rot. Bonds4

About (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol

(1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol (PubChem CID 156580568) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol
PubChem CID156580568
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol
SMILESCC(C=CC1=C(CO)C(O)C[C@H](O)C1(C)C)=CCO
InChIInChI=1S/C15H24O4/c1-10(6-7-16)4-5-12-11(9-17)13(18)8-14(19)15(12,2)3/h4-6,13-14,16-19H,7-9H2,1-3H3/t13?,14-/m0/s1
InChIKeyXBAKLQFUYLBTHQ-KZUDCZAMSA-N
XLogP0.92
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol (CID 156580568) is (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol is CC(C=CC1=C(CO)C(O)C[C@H](O)C1(C)C)=CCO.
What is the InChIKey of (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol?
The InChIKey is XBAKLQFUYLBTHQ-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(6-7-16)4-5-12-11(9-17)13(18)8-14(19)15(12,2)3/h4-6,13-14,16-19H,7-9H2,1-3H3/t13?,14-/m0/s1.
What are the key properties of (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol?
(1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol has a molecular weight of 268.35 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(hydroxymethyl)-5-(5-hydroxy-3-methylpenta-1,3-dienyl)-6,6-dimethylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 156580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).