4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

C16H20O3 — CID 6852154

IUPAC4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2
InChIInChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyXXIFNRNIQJKFLP-XHSDSOJGSA-N
MW260.33 g/mol
LogP2.80
Rot. Bonds2

About 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (PubChem CID 6852154) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.

Molecular Properties

Compound Name4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
PubChem CID6852154
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2
InChIInChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
InChIKeyXXIFNRNIQJKFLP-XHSDSOJGSA-N
XLogP2.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methoxymethyl)phenol
CID 79310
4-Ethoxymethylphenol
CID 93781
(+)-Ligballinol
CID 9796282
4-[5-(Hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 3110826
1-(4-(1,1-Dimethylethyl)phenyl)-3-(4-methoxyphenyl)-1,3-propanediol
CID 12091724
(+)-Larreatricin
CID 14213223
4-(5-(Hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)phenol
CID 6542593
CID 6852186
CID 6852186
(1S,4R,5R)-4-(3-Fluoro-4-hydroxy-phenyl)-2,2,6-trimethyl-3-oxa-bicyclo[3.3.1]non-6-en-1-ol
CID 44389595
2-[5-(Hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 2847821
4-[(E,3S,5R)-3-hydroxy-7-(4-hydroxyphenyl)-5-methoxyhept-6-enyl]phenol
CID 71664795
4-(2-Oxabicyclo[2.2.2]octan-1-yl)phenol
CID 135348923

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The IUPAC name of 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (CID 6852154) is 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.
What is the SMILES notation for 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The canonical SMILES for 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is CC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1C2.
What is the InChIKey of 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The InChIKey is XXIFNRNIQJKFLP-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol has a molecular weight of 260.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is sourced from PubChem (CID 6852154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).