(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene

C23H34O — CID 58482776

IUPAC(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
SMILESCOc1cc(C)c2c(c1)C[C@@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C23H34O/c1-15-12-17(24-6)13-16-14-19-22(4)10-7-9-21(2,3)18(22)8-11-23(19,5)20(15)16/h12-13,18-19H,7-11,14H2,1-6H3/t18?,19-,22-,23+/m0/s1
InChIKeyVOEWBDGTTKVZJQ-YSMGIKSKSA-N
MW326.52 g/mol
LogP6.06
Rot. Bonds1

About (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene

(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene (PubChem CID 58482776) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene.

Molecular Properties

Compound Name(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
PubChem CID58482776
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
SMILESCOc1cc(C)c2c(c1)C[C@@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C23H34O/c1-15-12-17(24-6)13-16-14-19-22(4)10-7-9-21(2,3)18(22)8-11-23(19,5)20(15)16/h12-13,18-19H,7-11,14H2,1-6H3/t18?,19-,22-,23+/m0/s1
InChIKeyVOEWBDGTTKVZJQ-YSMGIKSKSA-N
XLogP6.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene with MolForge

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Related Compounds

[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
CID 59624202
[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] phosphono hydrogen phosphate
CID 59624191
(4aS,4bR,10bR,12aS)-8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
CID 53241984
8-methoxy-1,1,4a,10,10b-pentamethyl-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene
CID 75987508
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
CID 89007052
4-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 59624205
4-[[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 58482760
[(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
(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate
CID 143597213
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate
CID 59624154
CID 59624219
CID 59624219
9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-10-ol
CID 76800032

Frequently Asked Questions

What is the IUPAC name of (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene?
The IUPAC name of (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene (CID 58482776) is (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene.
What is the SMILES notation for (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene?
The canonical SMILES for (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene is COc1cc(C)c2c(c1)C[C@@H]1[C@@]2(C)CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene?
The InChIKey is VOEWBDGTTKVZJQ-YSMGIKSKSA-N. The full InChI is InChI=1S/C23H34O/c1-15-12-17(24-6)13-16-14-19-22(4)10-7-9-21(2,3)18(22)8-11-23(19,5)20(15)16/h12-13,18-19H,7-11,14H2,1-6H3/t18?,19-,22-,23+/m0/s1.
What are the key properties of (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene?
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene has a molecular weight of 326.52 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene is sourced from PubChem (CID 58482776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).