[(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate

C34H32F18O16 — CID 6428164

IUPAC[(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESCC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H]3OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C34H32F18O16/c1-10-5-7-12(8-6-10)28(3,4)68-21-19(67-27(58)34(50,51)52)17(65-25(56)32(44,45)46)15(63-23(54)30(38,39)40)13(61-21)9-59-20-18(66-26(57)33(47,48)49)16(64-24(55)31(41,42)43)14(11(2)60-20)62-22(53)29(35,36)37/h5,11-21H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChIKeyPHHGLMDXBUCCCT-BXUICYMCSA-N
MW1038.58 g/mol
LogP5.86
Rot. Bonds12

About [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate

[(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 6428164) has the molecular formula C34H32F18O16 and a molecular weight of 1038.58 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
PubChem CID6428164
Molecular FormulaC34H32F18O16
Molecular Weight1038.58 g/mol
Exact Mass1038.14
IUPAC Name[(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESCC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H]3OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C34H32F18O16/c1-10-5-7-12(8-6-10)28(3,4)68-21-19(67-27(58)34(50,51)52)17(65-25(56)32(44,45)46)15(63-23(54)30(38,39)40)13(61-21)9-59-20-18(66-26(57)33(47,48)49)16(64-24(55)31(41,42)43)14(11(2)60-20)62-22(53)29(35,36)37/h5,11-21H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChIKeyPHHGLMDXBUCCCT-BXUICYMCSA-N
XLogP5.86
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.58
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate
CID 163090510
alpha-terpineyl beta-D-glucopyranoside, TFA
CID 526745
alpha-Terpineol, 6-O-(alpha-arabinofuranosyl)-beta-D-glucopyranoside, TFA
CID 6428163
(S)-Linalol rutinoside, TFA
CID 91748587
Citronellol, Gly, TFA
CID 91749415
(S)-linalyl 6-O-(alpha-L-rhamonopyranosyl)-beta-D-glucopyranoside, TFA
CID 91749419
alpha-Terpineol, beta-D-glucopyranoside, TFA
CID 6428159
1-O-(5,9,13,17-tetramethyloctadec-4-enyl)-D-glucopyranoside tetraacetate
CID 70872980
[4,5-Diacetyloxy-2-methyl-6-[6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl]oxyoxan-3-yl] acetate
CID 14488666
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methyl acetate
CID 131885822

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate (CID 6428164) is [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate is CC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H]3OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@H]2OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is PHHGLMDXBUCCCT-BXUICYMCSA-N. The full InChI is InChI=1S/C34H32F18O16/c1-10-5-7-12(8-6-10)28(3,4)68-21-19(67-27(58)34(50,51)52)17(65-25(56)32(44,45)46)15(63-23(54)30(38,39)40)13(61-21)9-59-20-18(66-26(57)33(47,48)49)16(64-24(55)31(41,42)43)14(11(2)60-20)62-22(53)29(35,36)37/h5,11-21H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 1038.58 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]-3,4,5-tris[(2,2,2-trifluoroacetyl)oxy]oxan-2-yl]methoxy]-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 6428164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).