(1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

C21H24O3 — CID 162417929

IUPAC(1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCC(C)[C@H]1C[C@@H](O)[C@@]2(O)c3ccccc3O[C@@]12Cc1ccccc1
InChIInChI=1S/C21H24O3/c1-14(2)17-12-19(22)21(23)16-10-6-7-11-18(16)24-20(17,21)13-15-8-4-3-5-9-15/h3-11,14,17,19,22-23H,12-13H2,1-2H3/t17-,19-,20+,21+/m1/s1
InChIKeyRNTCHPGCELNCOQ-PBASOCQRSA-N
MW324.42 g/mol
LogP3.28
Rot. Bonds3

About (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol

(1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (PubChem CID 162417929) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.

Molecular Properties

Compound Name(1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
PubChem CID162417929
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
SMILESCC(C)[C@H]1C[C@@H](O)[C@@]2(O)c3ccccc3O[C@@]12Cc1ccccc1
InChIInChI=1S/C21H24O3/c1-14(2)17-12-19(22)21(23)16-10-6-7-11-18(16)24-20(17,21)13-15-8-4-3-5-9-15/h3-11,14,17,19,22-23H,12-13H2,1-2H3/t17-,19-,20+,21+/m1/s1
InChIKeyRNTCHPGCELNCOQ-PBASOCQRSA-N
XLogP3.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol with MolForge

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Related Compounds

[(1R,2S)-1-methyl-2-propan-2-ylcyclopropyl]methylbenzene
CID 102577141
2-butan-2-yl-3,4-dihydro-2H-chromen-4-ol
CID 114714846
(2R,4R)-2-propan-2-yl-3,4-dihydro-2H-chromen-4-ol
CID 130124286
(4S)-4-benzyl-1-methyl-2,3-dihydroquinolin-4-ol
CID 125493981
(2R,3S,5S,6S)-4-benzyl-1,3,5-trimethyl-2,6-diphenylpiperidin-4-ol
CID 7358357
(2R,3R)-2-phenyl-3-propan-2-yl-2H-1-benzofuran-3-ol
CID 135058548
N-[(2-benzyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-amine
CID 63521467
(2S,3S)-2-methyl-3-phenyl-2H-1-benzofuran-3-ol
CID 10633001
N-benzyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)ethanamine
CID 70547142
2-benzyl-2-(2-benzyloxiran-2-yl)oxirane
CID 174859791
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
(2S)-2-benzyl-2-methyl-3H-1-benzofuran
CID 134955555

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The IUPAC name of (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol (CID 162417929) is (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol.
What is the SMILES notation for (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The canonical SMILES for (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is CC(C)[C@H]1C[C@@H](O)[C@@]2(O)c3ccccc3O[C@@]12Cc1ccccc1.
What is the InChIKey of (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
The InChIKey is RNTCHPGCELNCOQ-PBASOCQRSA-N. The full InChI is InChI=1S/C21H24O3/c1-14(2)17-12-19(22)21(23)16-10-6-7-11-18(16)24-20(17,21)13-15-8-4-3-5-9-15/h3-11,14,17,19,22-23H,12-13H2,1-2H3/t17-,19-,20+,21+/m1/s1.
What are the key properties of (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol?
(1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol has a molecular weight of 324.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,8bS)-3a-benzyl-3-propan-2-yl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol is sourced from PubChem (CID 162417929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).