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

C17H22O2 — CID 927532

IUPAC4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIInChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyBBZPJHFECDCNGT-BMFZPTHFSA-N
MW258.36 g/mol
LogP4.21
Rot. Bonds1

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

4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (PubChem CID 927532) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.

Molecular Properties

Compound Name4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
PubChem CID927532
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
SMILESCC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIInChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16+/m1/s1
InChIKeyBBZPJHFECDCNGT-BMFZPTHFSA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The IUPAC name of 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol (CID 927532) is 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol.
What is the SMILES notation for 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The canonical SMILES for 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C.
What is the InChIKey of 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
The InChIKey is BBZPJHFECDCNGT-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16+/m1/s1.
What are the key properties of 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol?
4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol has a molecular weight of 258.36 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol is sourced from PubChem (CID 927532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).