2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol

C21H24O3 — CID 22843168

IUPAC2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol
SMILESOc1ccccc1C[C@@H]1[C@H](COCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H24O3/c22-19-9-5-4-8-16(19)12-17-18(21-11-10-20(17)24-21)14-23-13-15-6-2-1-3-7-15/h1-9,17-18,20-22H,10-14H2/t17-,18+,20+,21-/m1/s1
InChIKeyDXAOBMPUKYQZMQ-YXYSEUPNSA-N
MW324.42 g/mol
LogP3.95
Rot. Bonds6

About 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol

2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol (PubChem CID 22843168) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol
PubChem CID22843168
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol
SMILESOc1ccccc1C[C@@H]1[C@H](COCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C21H24O3/c22-19-9-5-4-8-16(19)12-17-18(21-11-10-20(17)24-21)14-23-13-15-6-2-1-3-7-15/h1-9,17-18,20-22H,10-14H2/t17-,18+,20+,21-/m1/s1
InChIKeyDXAOBMPUKYQZMQ-YXYSEUPNSA-N
XLogP3.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-7-[(1S,2S,3S,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-en-1-ol
CID 70454822
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
(2S,3S,4S,5R)-2,5-diphenyl-3,4-bis(phenylmethoxymethyl)oxolane
CID 10994244
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 58620345
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-methylidene-3,4-bis(phenylmethoxymethyl)cyclobutan-1-ol
CID 154928785
(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 137325219
2-(cyclopropylmethyl)phenol
CID 23014132

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol?
The IUPAC name of 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol (CID 22843168) is 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol.
What is the SMILES notation for 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol?
The canonical SMILES for 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol is Oc1ccccc1C[C@@H]1[C@H](COCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol?
The InChIKey is DXAOBMPUKYQZMQ-YXYSEUPNSA-N. The full InChI is InChI=1S/C21H24O3/c22-19-9-5-4-8-16(19)12-17-18(21-11-10-20(17)24-21)14-23-13-15-6-2-1-3-7-15/h1-9,17-18,20-22H,10-14H2/t17-,18+,20+,21-/m1/s1.
What are the key properties of 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol?
2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol has a molecular weight of 324.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,3R,4R)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenol is sourced from PubChem (CID 22843168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).