[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone

C21H22O2 — CID 135067664

IUPAC[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone
SMILESC[C@@]1(c2ccccc2)[C@@H](C(=O)c2ccccc2)C[C@H]2COC[C@H]21
InChIInChI=1S/C21H22O2/c1-21(17-10-6-3-7-11-17)18(12-16-13-23-14-19(16)21)20(22)15-8-4-2-5-9-15/h2-11,16,18-19H,12-14H2,1H3/t16-,18+,19+,21+/m0/s1
InChIKeyHKEOWNKPADOMPL-HKJQZYRSSA-N
MW306.41 g/mol
LogP4.11
Rot. Bonds3

About [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone

[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone (PubChem CID 135067664) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone
PubChem CID135067664
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone
SMILESC[C@@]1(c2ccccc2)[C@@H](C(=O)c2ccccc2)C[C@H]2COC[C@H]21
InChIInChI=1S/C21H22O2/c1-21(17-10-6-3-7-11-17)18(12-16-13-23-14-19(16)21)20(22)15-8-4-2-5-9-15/h2-11,16,18-19H,12-14H2,1H3/t16-,18+,19+,21+/m0/s1
InChIKeyHKEOWNKPADOMPL-HKJQZYRSSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,3aS,6aR)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
CID 155545328
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
CID 20693167
(1S,3R,4R,8S,10R,12R,14S)-12-benzoyl-4,7,7,8,16,16-hexamethyl-14-(3-methylbut-2-enyl)-6-oxatetracyclo[10.3.1.03,10.04,8]hexadecane-11,13-dione
CID 171347601
Ethyl 2-benzyl-1-oxo-2-indanecarboxylate
CID 382677
diethyl (3aS,5S,6S,6aR)-5-(3-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 154708689
diethyl (3aS,5S,6S,6aR)-5-(4-fluorobenzoyl)-6-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 154708690
(E)-3-[(1S,5R,6S)-6-(4-fluorophenyl)-2,2-dimethyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
CID 154714175
[(5R,6R,6aR)-6-(4-fluorophenyl)-3,3-dimethyl-1,5,6,6a-tetrahydrocyclopenta[c]furan-5-yl]-phenylmethanone
CID 154715211
2',2'-dimethylspiro[3H-indene-2,4'-oxane]-1-one
CID 3112829
2-(Oxolan-2-yl)-1,3-diphenylpropane-1,3-dione
CID 12182946
1-(4-Tert-butylphenyl)-4-(2-phenylethoxy)-1-butanone
CID 22320903
3-(Oxolan-2-yl)-1,3-diphenylpropan-1-one
CID 154715080

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
The IUPAC name of [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone (CID 135067664) is [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone.
What is the SMILES notation for [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
The canonical SMILES for [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone is C[C@@]1(c2ccccc2)[C@@H](C(=O)c2ccccc2)C[C@H]2COC[C@H]21.
What is the InChIKey of [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
The InChIKey is HKEOWNKPADOMPL-HKJQZYRSSA-N. The full InChI is InChI=1S/C21H22O2/c1-21(17-10-6-3-7-11-17)18(12-16-13-23-14-19(16)21)20(22)15-8-4-2-5-9-15/h2-11,16,18-19H,12-14H2,1H3/t16-,18+,19+,21+/m0/s1.
What are the key properties of [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone?
[(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone has a molecular weight of 306.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,6aR)-4-methyl-4-phenyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]-phenylmethanone is sourced from PubChem (CID 135067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).