[6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate

C26H38F2O3 — CID 59864396

IUPAC[6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)CC)c2c(c1)OC(F)(F)C1CCC(C)CC21
InChIInChI=1S/C26H38F2O3/c1-6-8-9-10-13-25(4,5)18-15-21(30-23(29)7-2)24-19-14-17(3)11-12-20(19)26(27,28)31-22(24)16-18/h15-17,19-20H,6-14H2,1-5H3
InChIKeyRLCGLLYYQJIZIZ-UHFFFAOYSA-N
MW436.58 g/mol
LogP7.76
Rot. Bonds8

About [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate

[6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate (PubChem CID 59864396) has the molecular formula C26H38F2O3 and a molecular weight of 436.58 g/mol. Its IUPAC name is [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate.

Molecular Properties

Compound Name[6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate
PubChem CID59864396
Molecular FormulaC26H38F2O3
Molecular Weight436.58 g/mol
Exact Mass436.28
IUPAC Name[6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate
SMILESCCCCCCC(C)(C)c1cc(OC(=O)CC)c2c(c1)OC(F)(F)C1CCC(C)CC21
InChIInChI=1S/C26H38F2O3/c1-6-8-9-10-13-25(4,5)18-15-21(30-23(29)7-2)24-19-14-17(3)11-12-20(19)26(27,28)31-22(24)16-18/h15-17,19-20H,6-14H2,1-5H3
InChIKeyRLCGLLYYQJIZIZ-UHFFFAOYSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 57.76
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-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl) propanoate
CID 59864415
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 130237738
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
[1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54093429
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(propan-2-ylamino)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol;hydrochloride
CID 70587478
[(6aS,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-yl] 2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 166758551
[(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620338

Frequently Asked Questions

What is the IUPAC name of [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate?
The IUPAC name of [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate (CID 59864396) is [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate.
What is the SMILES notation for [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate?
The canonical SMILES for [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate is CCCCCCC(C)(C)c1cc(OC(=O)CC)c2c(c1)OC(F)(F)C1CCC(C)CC21.
What is the InChIKey of [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate?
The InChIKey is RLCGLLYYQJIZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O3/c1-6-8-9-10-13-25(4,5)18-15-21(30-23(29)7-2)24-19-14-17(3)11-12-20(19)26(27,28)31-22(24)16-18/h15-17,19-20H,6-14H2,1-5H3.
What are the key properties of [6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate?
[6,6-difluoro-9-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate has a molecular weight of 436.58 g/mol, XLogP of 7.76, 8 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-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] propanoate is sourced from PubChem (CID 59864396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).