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

C20H22O3 — CID 1380998

IUPAC[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
SMILESCOc1ccc2c(c1)CC1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O
InChIInChI=1S/C20H22O3/c1-12(21)23-19-7-6-18-17-11-13-10-14(22-3)4-5-15(13)16(17)8-9-20(18,19)2/h4-6,10,19H,7-9,11H2,1-3H3/t19-,20+/m0/s1
InChIKeyPMVGRTXYGHOLDX-VQTJNVASSA-N
MW310.39 g/mol
LogP4.07
Rot. Bonds2

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

[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate (PubChem CID 1380998) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
PubChem CID1380998
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
SMILESCOc1ccc2c(c1)CC1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O
InChIInChI=1S/C20H22O3/c1-12(21)23-19-7-6-18-17-11-13-10-14(22-3)4-5-15(13)16(17)8-9-20(18,19)2/h4-6,10,19H,7-9,11H2,1-3H3/t19-,20+/m0/s1
InChIKeyPMVGRTXYGHOLDX-VQTJNVASSA-N
XLogP4.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
[(3R,3aR)-3a-ethyl-8-methoxy-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate
CID 1256888
[(7S,13R,17S)-3-methoxy-7,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 93339054
(7-methoxy-4,11a-dimethyl-2,4,10,11-tetrahydro-1H-indeno[4,5-c]chromen-1-yl) acetate
CID 2983984
[(13R,17S)-3-acetyloxy-13-ethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654441
(3S,3aR)-7-methoxy-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalen-3-ol
CID 95562562
(8-methoxy-12a-methyl-1,2,4,4a,5,6,11,12-octahydronaphtho[1,2-h]isothiochromen-1-yl) acetate
CID 5255817
[(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
(3aR)-3a-ethyl-8-methoxy-2,4,5,10-tetrahydrocyclopenta[a]fluoren-3-one
CID 27236272
(13S,17S)-13-ethyl-3-methoxy-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-17-ol
CID 15713345
[(9S,13S,17S)-3-methoxy-6,6,13-trimethyl-9,11,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 71619118

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
The IUPAC name of [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate (CID 1380998) is [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate.
What is the SMILES notation for [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
The canonical SMILES for [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate is COc1ccc2c(c1)CC1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O.
What is the InChIKey of [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
The InChIKey is PMVGRTXYGHOLDX-VQTJNVASSA-N. The full InChI is InChI=1S/C20H22O3/c1-12(21)23-19-7-6-18-17-11-13-10-14(22-3)4-5-15(13)16(17)8-9-20(18,19)2/h4-6,10,19H,7-9,11H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate?
[(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate has a molecular weight of 310.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR)-8-methoxy-3a-methyl-3,4,5,10-tetrahydro-2H-cyclopenta[a]fluoren-3-yl] acetate is sourced from PubChem (CID 1380998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).