(2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C21H34O3 — CID 167092964

IUPAC(2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@@H](C/C=C(\C)[C@@H]2CC[C@@H](C)C[C@H]2O)[C@@H]1O
InChIInChI=1S/C21H34O3/c1-12(2)18-11-19(22)15(5)17(21(18)24)9-7-14(4)16-8-6-13(3)10-20(16)23/h7,13,15-18,20-21,23-24H,1,6,8-11H2,2-5H3/b14-7+/t13-,15-,16+,17-,18-,20-,21+/m1/s1
InChIKeyPUOYBFCWDGNBOX-KBOUPKTISA-N
MW334.50 g/mol
LogP3.90
Rot. Bonds4

About (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

(2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 167092964) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID167092964
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@H](C)[C@@H](C/C=C(\C)[C@@H]2CC[C@@H](C)C[C@H]2O)[C@@H]1O
InChIInChI=1S/C21H34O3/c1-12(2)18-11-19(22)15(5)17(21(18)24)9-7-14(4)16-8-6-13(3)10-20(16)23/h7,13,15-18,20-21,23-24H,1,6,8-11H2,2-5H3/b14-7+/t13-,15-,16+,17-,18-,20-,21+/m1/s1
InChIKeyPUOYBFCWDGNBOX-KBOUPKTISA-N
XLogP3.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 167092964) is (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)[C@H](C)[C@@H](C/C=C(\C)[C@@H]2CC[C@@H](C)C[C@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is PUOYBFCWDGNBOX-KBOUPKTISA-N. The full InChI is InChI=1S/C21H34O3/c1-12(2)18-11-19(22)15(5)17(21(18)24)9-7-14(4)16-8-6-13(3)10-20(16)23/h7,13,15-18,20-21,23-24H,1,6,8-11H2,2-5H3/b14-7+/t13-,15-,16+,17-,18-,20-,21+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 334.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-4-hydroxy-3-[(E)-3-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]but-2-enyl]-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 167092964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).