(6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate

C22H30F2O3 — CID 59864415

IUPAC(6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate
SMILESCCCCCc1cc(OC(=O)CC)c2c(c1)OC(F)(F)C1CCC(C)CC21
InChIInChI=1S/C22H30F2O3/c1-4-6-7-8-15-12-18(26-20(25)5-2)21-16-11-14(3)9-10-17(16)22(23,24)27-19(21)13-15/h12-14,16-17H,4-11H2,1-3H3
InChIKeyLMIZVSQPSNUILX-UHFFFAOYSA-N
MW380.48 g/mol
LogP6.24
Rot. Bonds6

About (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate

(6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate (PubChem CID 59864415) has the molecular formula C22H30F2O3 and a molecular weight of 380.48 g/mol. Its IUPAC name is (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate.

Molecular Properties

Compound Name(6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate
PubChem CID59864415
Molecular FormulaC22H30F2O3
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate
SMILESCCCCCc1cc(OC(=O)CC)c2c(c1)OC(F)(F)C1CCC(C)CC21
InChIInChI=1S/C22H30F2O3/c1-4-6-7-8-15-12-18(26-20(25)5-2)21-16-11-14(3)9-10-17(16)22(23,24)27-19(21)13-15/h12-14,16-17H,4-11H2,1-3H3
InChIKeyLMIZVSQPSNUILX-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate
CID 59864396
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027
(6aR,9R,10aR)-1-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 172870056
1-O-[(6aS,9R,10aS)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870098
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylphenyl] oxalate
CID 172870074
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
(6aR,10aR)-1-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 172870152
2-O-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate;2-O-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172869975
3-[2-[[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenol;3-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-(5-methyl-2-propan-2-ylphenyl)-5-pentylphenol
CID 172870138
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
CID 170456930

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate?
The IUPAC name of (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate (CID 59864415) is (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate.
What is the SMILES notation for (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate?
The canonical SMILES for (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate is CCCCCc1cc(OC(=O)CC)c2c(c1)OC(F)(F)C1CCC(C)CC21.
What is the InChIKey of (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate?
The InChIKey is LMIZVSQPSNUILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O3/c1-4-6-7-8-15-12-18(26-20(25)5-2)21-16-11-14(3)9-10-17(16)22(23,24)27-19(21)13-15/h12-14,16-17H,4-11H2,1-3H3.
What are the key properties of (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate?
(6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate has a molecular weight of 380.48 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-9-methyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate is sourced from PubChem (CID 59864415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).