4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

C17H22O3 — CID 6852186

IUPAC4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C17H22O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-7,12,15-16,18-19H,8-10H2,1-2H3/t12-,15-,16-,17+/m1/s1
InChIKeyGLJZBHIPTVLVNA-YYQUZTFQSA-N
MW274.36 g/mol
LogP3.04
Rot. Bonds2

About 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (PubChem CID 6852186) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.

Molecular Properties

Compound Name4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
PubChem CID6852186
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=CC[C@]2(CO)CO[C@H](c3ccc(O)cc3)[C@H]1[C@H]2C
InChIInChI=1S/C17H22O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-7,12,15-16,18-19H,8-10H2,1-2H3/t12-,15-,16-,17+/m1/s1
InChIKeyGLJZBHIPTVLVNA-YYQUZTFQSA-N
XLogP3.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.04
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
2,6-Di-tert-butyl-4-(methoxymethyl)phenol
CID 6911
Di-(3,5-di-tert-butyl-4-hydroxybenzyl)ether
CID 81340
(+)-Ligballinol
CID 9796282
4-[(1S,2S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 6852154
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The IUPAC name of 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (CID 6852186) is 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.
What is the SMILES notation for 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The canonical SMILES for 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-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]1[C@H]2C.
What is the InChIKey of 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The InChIKey is GLJZBHIPTVLVNA-YYQUZTFQSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-7,12,15-16,18-19H,8-10H2,1-2H3/t12-,15-,16-,17+/m1/s1.
What are the key properties of 4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
4-[(1S,2S,5S,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol has a molecular weight of 274.36 g/mol, XLogP of 3.04, 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,9R)-5-(hydroxymethyl)-8,9-dimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is sourced from PubChem (CID 6852186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).