1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate

C35H55F3O7 — CID 59000305

IUPAC1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2
InChIInChI=1S/C35H55F3O7/c1-19(29(39)45-34-16-22-9-23(17-34)15-33(43,14-22)18-34)7-8-24(30(40)44-20(2)13-32(6,42)35(36,37)38)10-26-21(3)25-11-27(26)28(12-25)31(4,5)41/h19-28,41-43H,7-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?,32?,33?,34?/m0/s1
InChIKeyASCBUHWRDHDSRE-FBJMBSQFSA-N
MW644.81 g/mol
LogP6.35
Rot. Bonds12

About 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate

1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate (PubChem CID 59000305) has the molecular formula C35H55F3O7 and a molecular weight of 644.81 g/mol. Its IUPAC name is 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
PubChem CID59000305
Molecular FormulaC35H55F3O7
Molecular Weight644.81 g/mol
Exact Mass644.39
IUPAC Name1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2
InChIInChI=1S/C35H55F3O7/c1-19(29(39)45-34-16-22-9-23(17-34)15-33(43,14-22)18-34)7-8-24(30(40)44-20(2)13-32(6,42)35(36,37)38)10-26-21(3)25-11-27(26)28(12-25)31(4,5)41/h19-28,41-43H,7-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?,32?,33?,34?/m0/s1
InChIKeyASCBUHWRDHDSRE-FBJMBSQFSA-N
XLogP6.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
The IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate (CID 59000305) is 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate.
What is the SMILES notation for 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
The canonical SMILES for 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate is CC(CC(C)(O)C(F)(F)F)OC(=O)C(CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C[C@H]1C(C)C2CC1C(C(C)(C)O)C2.
What is the InChIKey of 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
The InChIKey is ASCBUHWRDHDSRE-FBJMBSQFSA-N. The full InChI is InChI=1S/C35H55F3O7/c1-19(29(39)45-34-16-22-9-23(17-34)15-33(43,14-22)18-34)7-8-24(30(40)44-20(2)13-32(6,42)35(36,37)38)10-26-21(3)25-11-27(26)28(12-25)31(4,5)41/h19-28,41-43H,7-18H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?,32?,33?,34?/m0/s1.
What are the key properties of 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate?
1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate has a molecular weight of 644.81 g/mol, XLogP of 6.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxy-1-adamantyl) 6-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 5-[[(2S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-bicyclo[2.2.1]heptanyl]methyl]-2-methylhexanedioate is sourced from PubChem (CID 59000305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).