(1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C29H53F3O3Si2 — CID 68931324

IUPAC(1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCC[C@@](C)(C/C=C\C(O[Si](C)(C)C)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C29H53F3O3Si2/c1-26(2,35-37(8,9)10)18-13-20-27(3,19-12-15-25(29(30,31)32)34-36(5,6)7)24-17-16-22-23(33)14-11-21-28(22,24)4/h12,15,22,24-25H,11,13-14,16-21H2,1-10H3/b15-12-/t22-,24+,25?,27+,28-/m0/s1
InChIKeyWXFMKSDALJASIH-KSTOUKDXSA-N
MW562.91 g/mol
LogP9.31
Rot. Bonds12

About (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 68931324) has the molecular formula C29H53F3O3Si2 and a molecular weight of 562.91 g/mol. Its IUPAC name is (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID68931324
Molecular FormulaC29H53F3O3Si2
Molecular Weight562.91 g/mol
Exact Mass562.35
IUPAC Name(1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(CCC[C@@](C)(C/C=C\C(O[Si](C)(C)C)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C29H53F3O3Si2/c1-26(2,35-37(8,9)10)18-13-20-27(3,19-12-15-25(29(30,31)32)34-36(5,6)7)24-17-16-22-23(33)14-11-21-28(22,24)4/h12,15,22,24-25H,11,13-14,16-21H2,1-10H3/b15-12-/t22-,24+,25?,27+,28-/m0/s1
InChIKeyWXFMKSDALJASIH-KSTOUKDXSA-N
XLogP9.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.91
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 68931324) is (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(CCC[C@@](C)(C/C=C\C(O[Si](C)(C)C)C(F)(F)F)[C@H]1CC[C@H]2C(=O)CCC[C@]12C)O[Si](C)(C)C.
What is the InChIKey of (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is WXFMKSDALJASIH-KSTOUKDXSA-N. The full InChI is InChI=1S/C29H53F3O3Si2/c1-26(2,35-37(8,9)10)18-13-20-27(3,19-12-15-25(29(30,31)32)34-36(5,6)7)24-17-16-22-23(33)14-11-21-28(22,24)4/h12,15,22,24-25H,11,13-14,16-21H2,1-10H3/b15-12-/t22-,24+,25?,27+,28-/m0/s1.
What are the key properties of (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 562.91 g/mol, XLogP of 9.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-6,10-dimethyl-2,10-bis(trimethylsilyloxy)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 68931324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).