(2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one

C19H36O5 — CID 170400287

IUPAC(2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCCCOC1[C@@H](OCCCC)C(C)(O)CC(=O)[C@@H]1OCCCC
InChIInChI=1S/C19H36O5/c1-5-8-11-22-16-15(20)14-19(4,21)18(24-13-10-7-3)17(16)23-12-9-6-2/h16-18,21H,5-14H2,1-4H3/t16-,17?,18+,19?/m0/s1
InChIKeySPQOAUYMIHAKRO-BKVYNOPKSA-N
MW344.49 g/mol
LogP3.27
Rot. Bonds12

About (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one

(2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one (PubChem CID 170400287) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one
PubChem CID170400287
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name(2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one
SMILESCCCCOC1[C@@H](OCCCC)C(C)(O)CC(=O)[C@@H]1OCCCC
InChIInChI=1S/C19H36O5/c1-5-8-11-22-16-15(20)14-19(4,21)18(24-13-10-7-3)17(16)23-12-9-6-2/h16-18,21H,5-14H2,1-4H3/t16-,17?,18+,19?/m0/s1
InChIKeySPQOAUYMIHAKRO-BKVYNOPKSA-N
XLogP3.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one?
The IUPAC name of (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one (CID 170400287) is (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one?
The canonical SMILES for (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one is CCCCOC1[C@@H](OCCCC)C(C)(O)CC(=O)[C@@H]1OCCCC.
What is the InChIKey of (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one?
The InChIKey is SPQOAUYMIHAKRO-BKVYNOPKSA-N. The full InChI is InChI=1S/C19H36O5/c1-5-8-11-22-16-15(20)14-19(4,21)18(24-13-10-7-3)17(16)23-12-9-6-2/h16-18,21H,5-14H2,1-4H3/t16-,17?,18+,19?/m0/s1.
What are the key properties of (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one?
(2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one has a molecular weight of 344.49 g/mol, XLogP of 3.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,3,4-tributoxy-5-hydroxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 170400287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).