[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate

C27H29F17O9 — CID 87843964

IUPAC[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate
SMILESCCCOCCC=CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@](OC(C)=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C27H29F17O9/c1-6-9-48-10-7-8-11-49-18-17(52-14(4)46)19(53-15(5)47,16(12(2)50-18)51-13(3)45)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h8,11-12,16-18H,6-7,9-10H2,1-5H3/t12-,16-,17-,18+,19+/m0/s1
InChIKeyQWZLCRPCMVPBEH-MQSDJCRFSA-N
MW820.49 g/mol
LogP7.25
Rot. Bonds17

About [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate (PubChem CID 87843964) has the molecular formula C27H29F17O9 and a molecular weight of 820.49 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate
PubChem CID87843964
Molecular FormulaC27H29F17O9
Molecular Weight820.49 g/mol
Exact Mass820.15
IUPAC Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate
SMILESCCCOCCC=CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@](OC(C)=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C27H29F17O9/c1-6-9-48-10-7-8-11-49-18-17(52-14(4)46)19(53-15(5)47,16(12(2)50-18)51-13(3)45)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h8,11-12,16-18H,6-7,9-10H2,1-5H3/t12-,16-,17-,18+,19+/m0/s1
InChIKeyQWZLCRPCMVPBEH-MQSDJCRFSA-N
XLogP7.25
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.49
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate (CID 87843964) is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate is CCCOCCC=CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@](OC(C)=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate?
The InChIKey is QWZLCRPCMVPBEH-MQSDJCRFSA-N. The full InChI is InChI=1S/C27H29F17O9/c1-6-9-48-10-7-8-11-49-18-17(52-14(4)46)19(53-15(5)47,16(12(2)50-18)51-13(3)45)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h8,11-12,16-18H,6-7,9-10H2,1-5H3/t12-,16-,17-,18+,19+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate has a molecular weight of 820.49 g/mol, XLogP of 7.25, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methyl-6-(4-propoxybut-1-enoxy)oxan-3-yl] acetate is sourced from PubChem (CID 87843964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).