2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

C18H24O3 — CID 98047671

IUPAC2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=C[C@@H](C)[C@@]2(CO)CO[C@H](c3ccccc3O)[C@H]1[C@@H]2C
InChIInChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-6-4-5-7-15(14)20/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13+,16-,17-,18-/m1/s1
InChIKeyGJLCIUAVBPZOAT-KQIDPQQZSA-N
MW288.39 g/mol
LogP3.29
Rot. Bonds2

About 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (PubChem CID 98047671) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.

Molecular Properties

Compound Name2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
PubChem CID98047671
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=C[C@@H](C)[C@@]2(CO)CO[C@H](c3ccccc3O)[C@H]1[C@@H]2C
InChIInChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-6-4-5-7-15(14)20/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13+,16-,17-,18-/m1/s1
InChIKeyGJLCIUAVBPZOAT-KQIDPQQZSA-N
XLogP3.29
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.29
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

2-[(1R,2S,5R,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 929054
2-[(1S,2R,5R,6S,9R)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
CID 124719168
[(1R,4S,5R,8R,9S)-4-(furan-2-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 25420330
[(1R,4R,5S,8R,9S)-4,6,8,9-tetramethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 98134297
[4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 2855599
[(1S,4S,5R,8R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 50903415
[4-[2-chloro-4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 178090378
[(1R,4S,5S,8S,9S)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 124776052
5-[5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1H-pyridin-2-one
CID 178090387
[(1S,4S,5S,8R,9R)-4-ethenyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
CID 6544665
[(1R,4S,5S,8R,9S)-4-(2-acetyloxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
CID 7076130
(4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl)methanol
CID 4518414

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The IUPAC name of 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (CID 98047671) is 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.
What is the SMILES notation for 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The canonical SMILES for 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is CC1=C[C@@H](C)[C@@]2(CO)CO[C@H](c3ccccc3O)[C@H]1[C@@H]2C.
What is the InChIKey of 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The InChIKey is GJLCIUAVBPZOAT-KQIDPQQZSA-N. The full InChI is InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-6-4-5-7-15(14)20/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13+,16-,17-,18-/m1/s1.
What are the key properties of 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol has a molecular weight of 288.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5R,6R,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is sourced from PubChem (CID 98047671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).