(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde

C12H18O3 — CID 137348010

IUPAC(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde
SMILESCC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1
InChIKeyWFKBKCXWCUVGHP-RYUDHWBXSA-N
MW210.27 g/mol
LogP1.21
Rot. Bonds4

About (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde

(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde (PubChem CID 137348010) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde
PubChem CID137348010
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde
SMILESCC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1
InChIKeyWFKBKCXWCUVGHP-RYUDHWBXSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde?
The IUPAC name of (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde (CID 137348010) is (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde.
What is the SMILES notation for (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde?
The canonical SMILES for (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde is CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O.
What is the InChIKey of (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde?
The InChIKey is WFKBKCXWCUVGHP-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde?
(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carbaldehyde is sourced from PubChem (CID 137348010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).