[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate

C26H38O3 — CID 59624202

IUPAC[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
SMILESCOCCC(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C26H38O3/c1-17-14-19(29-22(27)9-13-28-6)15-18-16-21-25(4)11-7-10-24(2,3)20(25)8-12-26(21,5)23(17)18/h14-15,20-21H,7-13,16H2,1-6H3/t20?,21-,25+,26?/m1/s1
InChIKeyAKEOJEJBQFLROM-HGVLGBJESA-N
MW398.59 g/mol
LogP5.99
Rot. Bonds4

About [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate

[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate (PubChem CID 59624202) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate.

Molecular Properties

Compound Name[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
PubChem CID59624202
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
SMILESCOCCC(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C26H38O3/c1-17-14-19(29-22(27)9-13-28-6)15-18-16-21-25(4)11-7-10-24(2,3)20(25)8-12-26(21,5)23(17)18/h14-15,20-21H,7-13,16H2,1-6H3/t20?,21-,25+,26?/m1/s1
InChIKeyAKEOJEJBQFLROM-HGVLGBJESA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate 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] 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
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
CID 59624231
[(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
[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate
CID 59624277
[(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
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
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
CID 59624219
CID 59624219
[(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
[(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol
CID 143597238

Frequently Asked Questions

What is the IUPAC name of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate?
The IUPAC name of [(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) is [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate.
What is the SMILES notation for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate?
The canonical SMILES for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate is COCCC(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate?
The InChIKey is AKEOJEJBQFLROM-HGVLGBJESA-N. The full InChI is InChI=1S/C26H38O3/c1-17-14-19(29-22(27)9-13-28-6)15-18-16-21-25(4)11-7-10-24(2,3)20(25)8-12-26(21,5)23(17)18/h14-15,20-21H,7-13,16H2,1-6H3/t20?,21-,25+,26?/m1/s1.
What are the key properties of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate?
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate has a molecular weight of 398.59 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate is sourced from PubChem (CID 59624202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).