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

C25H37O2PS — CID 143597194

IUPAC[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate
SMILESCPSCC(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C25H37O2PS/c1-16-12-18(27-21(26)15-29-28-6)13-17-14-20-24(4)10-7-9-23(2,3)19(24)8-11-25(20,5)22(16)17/h12-13,19-20,28H,7-11,14-15H2,1-6H3/t19?,20-,24+,25?/m1/s1
InChIKeyOWGVHCOIIOIGDE-SDLFKWCXSA-N
MW432.61 g/mol
LogP6.91
Rot. Bonds4

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

[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate (PubChem CID 143597194) has the molecular formula C25H37O2PS and a molecular weight of 432.61 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] 2-methylphosphanylsulfanylacetate.

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] 2-methylphosphanylsulfanylacetate
PubChem CID143597194
Molecular FormulaC25H37O2PS
Molecular Weight432.61 g/mol
Exact Mass432.23
IUPAC Name[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate
SMILESCPSCC(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C25H37O2PS/c1-16-12-18(27-21(26)15-29-28-6)13-17-14-20-24(4)10-7-9-23(2,3)19(24)8-11-25(20,5)22(16)17/h12-13,19-20,28H,7-11,14-15H2,1-6H3/t19?,20-,24+,25?/m1/s1
InChIKeyOWGVHCOIIOIGDE-SDLFKWCXSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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] 2-methylphosphanylsulfanylacetate?
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] 2-methylphosphanylsulfanylacetate (CID 143597194) is [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate.
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] 2-methylphosphanylsulfanylacetate?
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] 2-methylphosphanylsulfanylacetate is CPSCC(=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] 2-methylphosphanylsulfanylacetate?
The InChIKey is OWGVHCOIIOIGDE-SDLFKWCXSA-N. The full InChI is InChI=1S/C25H37O2PS/c1-16-12-18(27-21(26)15-29-28-6)13-17-14-20-24(4)10-7-9-23(2,3)19(24)8-11-25(20,5)22(16)17/h12-13,19-20,28H,7-11,14-15H2,1-6H3/t19?,20-,24+,25?/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] 2-methylphosphanylsulfanylacetate?
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate has a molecular weight of 432.61 g/mol, XLogP of 6.91, 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] 2-methylphosphanylsulfanylacetate is sourced from PubChem (CID 143597194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).