(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

C15H24O3 — CID 11470764

IUPAC(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCC(/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\CO
InChIInChI=1S/C15H24O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(18-15)10-14(15,4)17/h5-7,12,16-17H,8-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15+/m0/s1
InChIKeyRVQAZGORUYWWJU-NTXDHWKJSA-N
MW252.35 g/mol
LogP2.19
Rot. Bonds3

About (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 11470764) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID11470764
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESCC(/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\CO
InChIInChI=1S/C15H24O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(18-15)10-14(15,4)17/h5-7,12,16-17H,8-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15+/m0/s1
InChIKeyRVQAZGORUYWWJU-NTXDHWKJSA-N
XLogP2.19
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 15298697
(3R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 102146778
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,2R,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 162908624
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 131752235
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 162851795
(4E)-3-methyl-5-(2,2,6-trimethyl-1-bicyclo[4.1.0]heptanyl)penta-2,4-dien-1-ol
CID 152779167
5-bromo-3-methylpenta-2,4-dien-1-ol
CID 138114565
(1R,3S,6S)-6-[(1E,3E,5E,7E,9Z,11E)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 14192310
3-methylocta-2,4,6-trien-1-ol
CID 130124602
trans-(1R,3S)-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenyl]-1,5,5-trimethylcyclohexane-1,3-diol
CID 59356929
(2E,4E)-5-iodo-3-methylpenta-2,4-dien-1-ol
CID 14991226

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol (CID 11470764) is (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol is CC(/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\CO.
What is the InChIKey of (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is RVQAZGORUYWWJU-NTXDHWKJSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(18-15)10-14(15,4)17/h5-7,12,16-17H,8-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15+/m0/s1.
What are the key properties of (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 252.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11470764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).