[(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate

C26H36F6O10 — CID 11342582

IUPAC[(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate
SMILESC=CCO[C@H]1[C@H](C)O[C@@H](OCCCCO[C@H]2C[C@H](OC(=O)C(F)(F)F)[C@@H](OCC=C)[C@H](C)O2)C[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C26H36F6O10/c1-5-9-37-21-15(3)39-19(13-17(21)41-23(33)25(27,28)29)35-11-7-8-12-36-20-14-18(42-24(34)26(30,31)32)22(16(4)40-20)38-10-6-2/h5-6,15-22H,1-2,7-14H2,3-4H3/t15-,16-,17-,18-,19+,20+,21-,22-/m0/s1
InChIKeyLDAVOZUSDKYKTM-CLPXVCJBSA-N
MW622.55 g/mol
LogP4.16
Rot. Bonds15

About [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate

[(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate (PubChem CID 11342582) has the molecular formula C26H36F6O10 and a molecular weight of 622.55 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate
PubChem CID11342582
Molecular FormulaC26H36F6O10
Molecular Weight622.55 g/mol
Exact Mass622.22
IUPAC Name[(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate
SMILESC=CCO[C@H]1[C@H](C)O[C@@H](OCCCCO[C@H]2C[C@H](OC(=O)C(F)(F)F)[C@@H](OCC=C)[C@H](C)O2)C[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C26H36F6O10/c1-5-9-37-21-15(3)39-19(13-17(21)41-23(33)25(27,28)29)35-11-7-8-12-36-20-14-18(42-24(34)26(30,31)32)22(16(4)40-20)38-10-6-2/h5-6,15-22H,1-2,7-14H2,3-4H3/t15-,16-,17-,18-,19+,20+,21-,22-/m0/s1
InChIKeyLDAVOZUSDKYKTM-CLPXVCJBSA-N
XLogP4.16
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate (CID 11342582) is [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate is C=CCO[C@H]1[C@H](C)O[C@@H](OCCCCO[C@H]2C[C@H](OC(=O)C(F)(F)F)[C@@H](OCC=C)[C@H](C)O2)C[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is LDAVOZUSDKYKTM-CLPXVCJBSA-N. The full InChI is InChI=1S/C26H36F6O10/c1-5-9-37-21-15(3)39-19(13-17(21)41-23(33)25(27,28)29)35-11-7-8-12-36-20-14-18(42-24(34)26(30,31)32)22(16(4)40-20)38-10-6-2/h5-6,15-22H,1-2,7-14H2,3-4H3/t15-,16-,17-,18-,19+,20+,21-,22-/m0/s1.
What are the key properties of [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate?
[(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 622.55 g/mol, XLogP of 4.16, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,6R)-2-methyl-6-[4-[(2R,4S,5S,6S)-6-methyl-5-prop-2-enoxy-4-(2,2,2-trifluoroacetyl)oxyoxan-2-yl]oxybutoxy]-3-prop-2-enoxyoxan-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11342582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).