(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol

C22H38O6 — CID 139250124

IUPAC(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
SMILESCC1(C)[C@@H](O)C[C@@]2(C)[C@](C)(O)[C@]3(C)CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@]12O)C[C@@]4(C)O
InChIInChI=1S/C22H38O6/c1-16(2)13(23)9-19(5)20(6,26)17(3)8-7-12-15(17)21(27,11-18(12,4)25)10-14(24)22(16,19)28/h12-15,23-28H,7-11H2,1-6H3/t12-,13+,14-,15-,17-,18-,19+,20-,21+,22+/m1/s1
InChIKeyJEINOEZPUXGETN-NYVHAQJWSA-N
MW398.54 g/mol
LogP0.95
Rot. Bonds

About (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol

(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol (PubChem CID 139250124) has the molecular formula C22H38O6 and a molecular weight of 398.54 g/mol. Its IUPAC name is (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol.

Molecular Properties

Compound Name(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
PubChem CID139250124
Molecular FormulaC22H38O6
Molecular Weight398.54 g/mol
Exact Mass398.27
IUPAC Name(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
SMILESCC1(C)[C@@H](O)C[C@@]2(C)[C@](C)(O)[C@]3(C)CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@]12O)C[C@@]4(C)O
InChIInChI=1S/C22H38O6/c1-16(2)13(23)9-19(5)20(6,26)17(3)8-7-12-15(17)21(27,11-18(12,4)25)10-14(24)22(16,19)28/h12-15,23-28H,7-11H2,1-6H3/t12-,13+,14-,15-,17-,18-,19+,20-,21+,22+/m1/s1
InChIKeyJEINOEZPUXGETN-NYVHAQJWSA-N
XLogP0.95
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The IUPAC name of (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol (CID 139250124) is (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol.
What is the SMILES notation for (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The canonical SMILES for (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol is CC1(C)[C@@H](O)C[C@@]2(C)[C@](C)(O)[C@]3(C)CC[C@@H]4[C@H]3[C@](O)(C[C@@H](O)[C@]12O)C[C@@]4(C)O.
What is the InChIKey of (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
The InChIKey is JEINOEZPUXGETN-NYVHAQJWSA-N. The full InChI is InChI=1S/C22H38O6/c1-16(2)13(23)9-19(5)20(6,26)17(3)8-7-12-15(17)21(27,11-18(12,4)25)10-14(24)22(16,19)28/h12-15,23-28H,7-11H2,1-6H3/t12-,13+,14-,15-,17-,18-,19+,20-,21+,22+/m1/s1.
What are the key properties of (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol?
(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol has a molecular weight of 398.54 g/mol, XLogP of 0.95, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol is sourced from PubChem (CID 139250124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).