(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one

C22H30O3 — CID 88556931

IUPAC(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
SMILESCOc1cc(O)c2c(c1)C[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C
InChIInChI=1S/C22H30O3/c1-20(2)16-6-8-22(4)17(21(16,3)9-7-18(20)24)11-13-10-14(25-5)12-15(23)19(13)22/h10,12,16-17,23H,6-9,11H2,1-5H3/t16-,17+,21-,22+/m1/s1
InChIKeyYWNTVYSYNXJRPH-XQTRSNPVSA-N
MW342.48 g/mol
LogP4.64
Rot. Bonds1

About (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one

(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one (PubChem CID 88556931) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one.

Molecular Properties

Compound Name(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
PubChem CID88556931
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
SMILESCOc1cc(O)c2c(c1)C[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C
InChIInChI=1S/C22H30O3/c1-20(2)16-6-8-22(4)17(21(16,3)9-7-18(20)24)11-13-10-14(25-5)12-15(23)19(13)22/h10,12,16-17,23H,6-9,11H2,1-5H3/t16-,17+,21-,22+/m1/s1
InChIKeyYWNTVYSYNXJRPH-XQTRSNPVSA-N
XLogP4.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one with MolForge

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Related Compounds

(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
CID 122432095
(3E,4aR,6aR,11aR,11bR)-3-hydroxyimino-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluorene-7,9-diol
CID 56838225
(1S,2S,8S,11S)-13,15-dihydroxy-2,7,7,11-tetramethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
CID 56838003
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
(3aS,5aR,9aR,9bS)-3-acetyl-2-hydroxy-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 146166911
(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 11808829
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
(4aS,6aS,11aS,11bR)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;(4aR,6aR,11aR,11bS)-4,4,6a,9,11b-pentamethyl-3-methylidene-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-7-ol;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2R)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3R,4aS,6aS,11aS,11bS)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;[(3S,4aR,6aR,11aR,11bR)-7,9-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-3-yl] (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-phenylpropanoate;(1S,2S,8S,11S)-13-hydroxy-2,7,7,11,15-pentamethyl-6-azatetracyclo[9.7.0.02,8.012,17]octadeca-12(17),13,15-trien-5-one
CID 160586934
(4aR,4bR,6aR,11aR,11bS,13aR)-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione
CID 11538761
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100932618
4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid
CID 75231336
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate
CID 143597194

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The IUPAC name of (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one (CID 88556931) is (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one.
What is the SMILES notation for (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The canonical SMILES for (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one is COc1cc(O)c2c(c1)C[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]21C.
What is the InChIKey of (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
The InChIKey is YWNTVYSYNXJRPH-XQTRSNPVSA-N. The full InChI is InChI=1S/C22H30O3/c1-20(2)16-6-8-22(4)17(21(16,3)9-7-18(20)24)11-13-10-14(25-5)12-15(23)19(13)22/h10,12,16-17,23H,6-9,11H2,1-5H3/t16-,17+,21-,22+/m1/s1.
What are the key properties of (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one?
(4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one has a molecular weight of 342.48 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,11aS,11bS)-7-hydroxy-9-methoxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one is sourced from PubChem (CID 88556931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).