(1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol

C22H30O2 — CID 11077909

IUPAC(1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol
SMILESC/C=C/[C@]1(O)C[C@@H]2C(C)=C[C@H]1[C@H](C)[C@@]2(C)COCc1ccccc1
InChIInChI=1S/C22H30O2/c1-5-11-22(23)13-20-16(2)12-19(22)17(3)21(20,4)15-24-14-18-9-7-6-8-10-18/h5-12,17,19-20,23H,13-15H2,1-4H3/b11-5+/t17-,19-,20+,21+,22-/m0/s1
InChIKeySAPPLADIERXPSB-ALFIRRLSSA-N
MW326.48 g/mol
LogP4.75
Rot. Bonds5

About (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol

(1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 11077909) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol
PubChem CID11077909
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol
SMILESC/C=C/[C@]1(O)C[C@@H]2C(C)=C[C@H]1[C@H](C)[C@@]2(C)COCc1ccccc1
InChIInChI=1S/C22H30O2/c1-5-11-22(23)13-20-16(2)12-19(22)17(3)21(20,4)15-24-14-18-9-7-6-8-10-18/h5-12,17,19-20,23H,13-15H2,1-4H3/b11-5+/t17-,19-,20+,21+,22-/m0/s1
InChIKeySAPPLADIERXPSB-ALFIRRLSSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol 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

2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
cis-(1S,2S)-1-methyl-2-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 90322673
5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
(1R,2R,3R,4S,5S)-1-(methoxymethoxy)-2,3-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)-3-[(E)-prop-1-enyl]bicyclo[2.2.1]heptane
CID 11453733
(3aR,4S,5S,6R,6aS,10aS)-2,2,5,6-tetramethyl-6-(phenylmethoxymethyl)-3a,4,5,6a,7,8,9,10-octahydronaphtho[1,8a-d][1,3]dioxol-4-ol
CID 11632192
[(1R)-2,2-dibromo-1-methylcyclopropyl]methoxymethylbenzene
CID 164670270
2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
[(E)-2-[(1S,5S)-3,3-bis(phenylmethoxymethyl)-1-bicyclo[3.1.0]hexanyl]ethenyl]-trimethylsilane
CID 177414108
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol (CID 11077909) is (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol is C/C=C/[C@]1(O)C[C@@H]2C(C)=C[C@H]1[C@H](C)[C@@]2(C)COCc1ccccc1.
What is the InChIKey of (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is SAPPLADIERXPSB-ALFIRRLSSA-N. The full InChI is InChI=1S/C22H30O2/c1-5-11-22(23)13-20-16(2)12-19(22)17(3)21(20,4)15-24-14-18-9-7-6-8-10-18/h5-12,17,19-20,23H,13-15H2,1-4H3/b11-5+/t17-,19-,20+,21+,22-/m0/s1.
What are the key properties of (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol?
(1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 326.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7S,8R)-5,7,8-trimethyl-8-(phenylmethoxymethyl)-2-[(E)-prop-1-enyl]bicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 11077909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).