[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate

C21H24O3 — CID 1256888

IUPAC[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
SMILESCC[C@@]12CCC3=C(Cc4cc(OC)ccc43)C1=CC[C@H]2OC(C)=O
InChIInChI=1S/C21H24O3/c1-4-21-10-9-17-16-6-5-15(23-3)11-14(16)12-18(17)19(21)7-8-20(21)24-13(2)22/h5-7,11,20H,4,8-10,12H2,1-3H3/t20-,21-/m1/s1
InChIKeySHZBITUMQGFCLM-NHCUHLMSSA-N
MW324.42 g/mol
LogP4.46
Rot. Bonds3

About [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate

[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate (PubChem CID 1256888) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
PubChem CID1256888
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
SMILESCC[C@@]12CCC3=C(Cc4cc(OC)ccc43)C1=CC[C@H]2OC(C)=O
InChIInChI=1S/C21H24O3/c1-4-21-10-9-17-16-6-5-15(23-3)11-14(16)12-18(17)19(21)7-8-20(21)24-13(2)22/h5-7,11,20H,4,8-10,12H2,1-3H3/t20-,21-/m1/s1
InChIKeySHZBITUMQGFCLM-NHCUHLMSSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate with MolForge

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Related Compounds

[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1380998
[(13R,17S)-3-acetyloxy-13-ethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654441
(3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 2983398
[(13S,17R)-3-methoxy-13-methyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 1258673
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 93339054
(13R)-17-ethenyl-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthrene
CID 101362702
(3aR)-3a-ethyl-8-methoxy-2,4,5,10-tetrahydrocyclopenta[a]fluoren-3-one
CID 27236272
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817
(7-methoxy-4,11a-dimethyl-2,4,10,11-tetrahydro-1H-indeno[4,5-c]chromen-1-yl) acetate
CID 2983984
[(2S,4S,6R,7S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraenyl] acetate
CID 15454765
(13R)-13-ethyl-3-methoxy-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 40572070

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
The IUPAC name of [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate (CID 1256888) is [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate.
What is the SMILES notation for [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
The canonical SMILES for [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate is CC[C@@]12CCC3=C(Cc4cc(OC)ccc43)C1=CC[C@H]2OC(C)=O.
What is the InChIKey of [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
The InChIKey is SHZBITUMQGFCLM-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H24O3/c1-4-21-10-9-17-16-6-5-15(23-3)11-14(16)12-18(17)19(21)7-8-20(21)24-13(2)22/h5-7,11,20H,4,8-10,12H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate is sourced from PubChem (CID 1256888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).