(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one

C17H27F6NO4 — CID 123430514

IUPAC(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OCCCC(F)(F)F)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H27F6NO4/c1-11-14(27-10-4-8-17(21,22)23)13(26-9-3-7-16(18,19)20)6-2-5-12(24)15(25)28-11/h11-14H,2-10,24H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyTVNXSYRLHQBNHN-XUXIUFHCSA-N
MW423.39 g/mol
LogP3.88
Rot. Bonds8

About (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one

(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one (PubChem CID 123430514) has the molecular formula C17H27F6NO4 and a molecular weight of 423.39 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one
PubChem CID123430514
Molecular FormulaC17H27F6NO4
Molecular Weight423.39 g/mol
Exact Mass423.18
IUPAC Name(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OCCCC(F)(F)F)[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H27F6NO4/c1-11-14(27-10-4-8-17(21,22)23)13(26-9-3-7-16(18,19)20)6-2-5-12(24)15(25)28-11/h11-14H,2-10,24H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyTVNXSYRLHQBNHN-XUXIUFHCSA-N
XLogP3.88
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one (CID 123430514) is (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)CCC[C@H](OCCCC(F)(F)F)[C@H]1OCCCC(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
The InChIKey is TVNXSYRLHQBNHN-XUXIUFHCSA-N. The full InChI is InChI=1S/C17H27F6NO4/c1-11-14(27-10-4-8-17(21,22)23)13(26-9-3-7-16(18,19)20)6-2-5-12(24)15(25)28-11/h11-14H,2-10,24H2,1H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one has a molecular weight of 423.39 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(4,4,4-trifluorobutoxy)oxonan-2-one is sourced from PubChem (CID 123430514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).