(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione

C21H20O5 — CID 12037238

IUPAC(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione
SMILESCOc1c2c(c(OC)c3c(OC)cccc13)C(=O)[C@@H]1C=C(C)C(=O)C[C@H]21
InChIInChI=1S/C21H20O5/c1-10-8-13-12(9-14(10)22)17-18(19(13)23)21(26-4)16-11(20(17)25-3)6-5-7-15(16)24-2/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyHTGFLLGTHKRWCZ-QWHCGFSZSA-N
MW352.39 g/mol
LogP3.68
Rot. Bonds3

About (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione

(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione (PubChem CID 12037238) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione.

Molecular Properties

Compound Name(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione
PubChem CID12037238
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione
SMILESCOc1c2c(c(OC)c3c(OC)cccc13)C(=O)[C@@H]1C=C(C)C(=O)C[C@H]21
InChIInChI=1S/C21H20O5/c1-10-8-13-12(9-14(10)22)17-18(19(13)23)21(26-4)16-11(20(17)25-3)6-5-7-15(16)24-2/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1
InChIKeyHTGFLLGTHKRWCZ-QWHCGFSZSA-N
XLogP3.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione with MolForge

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Related Compounds

(3S)-5,9,10-trimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene
CID 135023024
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CID 72724374
4,5-dimethoxy-1-methyl-2H-isoquinolin-3-one
CID 123546293
(4R,5R)-4-hydroxy-5-(1,4,5-trimethoxynaphthalen-2-yl)oxolan-2-one
CID 11267116
(1S,3S)-5,9,10-trimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene
CID 25111421
methyl 3,8,9,10-tetramethoxy-1-methylanthracene-2-carboperoxoate
CID 19933328
(3R)-3-amino-7-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 11608195
5-methoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 66651992
3-(2,6-dimethoxyphenyl)cyclopentan-1-one
CID 112705599
5-ethyl-9-methoxy-1-methyl-1H-thiopyrano[4,3-b]indol-4-one
CID 59934222
1-[(3R)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-4,5-dimethoxynaphthalen-2-ol
CID 163065271
2-fluoro-1,4,8-trimethoxynaphthalene
CID 11253337

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione?
The IUPAC name of (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione (CID 12037238) is (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione.
What is the SMILES notation for (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione?
The canonical SMILES for (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione is COc1c2c(c(OC)c3c(OC)cccc13)C(=O)[C@@H]1C=C(C)C(=O)C[C@H]21.
What is the InChIKey of (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione?
The InChIKey is HTGFLLGTHKRWCZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H20O5/c1-10-8-13-12(9-14(10)22)17-18(19(13)23)21(26-4)16-11(20(17)25-3)6-5-7-15(16)24-2/h5-8,12-13H,9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione?
(4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione has a molecular weight of 352.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-5,9,10-trimethoxy-2-methyl-4a,11a-dihydro-4H-benzo[b]fluorene-3,11-dione is sourced from PubChem (CID 12037238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).