[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate

C18H22F11NO8 — CID 10886439

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate
SMILESCO[C@H]1O[C@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H22F11NO8/c1-36-12-11(34)10(33)9(32)7(38-12)6-37-13(35)30-5-3-2-4-8(31)14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h7,9-12,32-34H,2-6H2,1H3,(H,30,35)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyIHTFFVJZBBAYMK-URYVQPGZSA-N
MW589.35 g/mol
LogP2.01
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate (PubChem CID 10886439) has the molecular formula C18H22F11NO8 and a molecular weight of 589.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate
PubChem CID10886439
Molecular FormulaC18H22F11NO8
Molecular Weight589.35 g/mol
Exact Mass589.12
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate
SMILESCO[C@H]1O[C@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C18H22F11NO8/c1-36-12-11(34)10(33)9(32)7(38-12)6-37-13(35)30-5-3-2-4-8(31)14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h7,9-12,32-34H,2-6H2,1H3,(H,30,35)/t7-,9-,10+,11-,12+/m1/s1
InChIKeyIHTFFVJZBBAYMK-URYVQPGZSA-N
XLogP2.01
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.35
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate (CID 10886439) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate is CO[C@H]1O[C@H](COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate?
The InChIKey is IHTFFVJZBBAYMK-URYVQPGZSA-N. The full InChI is InChI=1S/C18H22F11NO8/c1-36-12-11(34)10(33)9(32)7(38-12)6-37-13(35)30-5-3-2-4-8(31)14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h7,9-12,32-34H,2-6H2,1H3,(H,30,35)/t7-,9-,10+,11-,12+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate has a molecular weight of 589.35 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-(6,6,7,7,8,8,9,9,10,10,10-undecafluoro-5-oxodecyl)carbamate is sourced from PubChem (CID 10886439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).