(1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol

C14H26O3 — CID 163190342

IUPAC(1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol
SMILESC[C@H]1CC(C)(C)[C@](O)(/C=C/[C@@H](C)O)[C@](C)(O)C1
InChIInChI=1S/C14H26O3/c1-10-8-12(3,4)14(17,7-6-11(2)15)13(5,16)9-10/h6-7,10-11,15-17H,8-9H2,1-5H3/b7-6+/t10-,11+,13+,14+/m0/s1
InChIKeyNWZPFJRLUUDDIH-PIRSNLTMSA-N
MW242.36 g/mol
LogP1.86
Rot. Bonds2

About (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol

(1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol (PubChem CID 163190342) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol
PubChem CID163190342
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol
SMILESC[C@H]1CC(C)(C)[C@](O)(/C=C/[C@@H](C)O)[C@](C)(O)C1
InChIInChI=1S/C14H26O3/c1-10-8-12(3,4)14(17,7-6-11(2)15)13(5,16)9-10/h6-7,10-11,15-17H,8-9H2,1-5H3/b7-6+/t10-,11+,13+,14+/m0/s1
InChIKeyNWZPFJRLUUDDIH-PIRSNLTMSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol?
The IUPAC name of (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol (CID 163190342) is (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol.
What is the SMILES notation for (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol?
The canonical SMILES for (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol is C[C@H]1CC(C)(C)[C@](O)(/C=C/[C@@H](C)O)[C@](C)(O)C1.
What is the InChIKey of (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol?
The InChIKey is NWZPFJRLUUDDIH-PIRSNLTMSA-N. The full InChI is InChI=1S/C14H26O3/c1-10-8-12(3,4)14(17,7-6-11(2)15)13(5,16)9-10/h6-7,10-11,15-17H,8-9H2,1-5H3/b7-6+/t10-,11+,13+,14+/m0/s1.
What are the key properties of (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol?
(1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol has a molecular weight of 242.36 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3,5-tetramethylcyclohexane-1,2-diol is sourced from PubChem (CID 163190342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).