1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone

C25H36O3 — CID 59707436

IUPAC1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone
SMILESCOc1cc(C(C)=O)c2c(c1OC)C[C@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C25H36O3/c1-15(26)16-13-18(27-6)22(28-7)17-14-20-24(4)11-8-10-23(2,3)19(24)9-12-25(20,5)21(16)17/h13,19-20H,8-12,14H2,1-7H3/t19?,20-,24+,25-/m1/s1
InChIKeyWZNNXTVGMREYGH-AVNZKHOOSA-N
MW384.56 g/mol
LogP5.96
Rot. Bonds3

About 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone

1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone (PubChem CID 59707436) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone
PubChem CID59707436
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone
SMILESCOc1cc(C(C)=O)c2c(c1OC)C[C@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C25H36O3/c1-15(26)16-13-18(27-6)22(28-7)17-14-20-24(4)11-8-10-23(2,3)19(24)9-12-25(20,5)21(16)17/h13,19-20H,8-12,14H2,1-7H3/t19?,20-,24+,25-/m1/s1
InChIKeyWZNNXTVGMREYGH-AVNZKHOOSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone?
The IUPAC name of 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone (CID 59707436) is 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone.
What is the SMILES notation for 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone?
The canonical SMILES for 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone is COc1cc(C(C)=O)c2c(c1OC)C[C@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone?
The InChIKey is WZNNXTVGMREYGH-AVNZKHOOSA-N. The full InChI is InChI=1S/C25H36O3/c1-15(26)16-13-18(27-6)22(28-7)17-14-20-24(4)11-8-10-23(2,3)19(24)9-12-25(20,5)21(16)17/h13,19-20H,8-12,14H2,1-7H3/t19?,20-,24+,25-/m1/s1.
What are the key properties of 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone?
1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone has a molecular weight of 384.56 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone is sourced from PubChem (CID 59707436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).