(1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol

C28H45F3O6 — CID 129189755

IUPAC(1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCO[C@]12CC[C@H](C(O)C(F)(F)F)[C@@]1(C)CC(C)C1C2CC[C@]2(O)C[C@@H](C)C[C@H]3OC(C)(C)OC[C@]132
InChIInChI=1S/C28H45F3O6/c1-16-11-20-26(14-35-23(3,4)37-20)21-17(2)13-24(5)19(22(32)28(29,30)31)8-10-27(24,36-15-34-6)18(21)7-9-25(26,33)12-16/h16-22,32-33H,7-15H2,1-6H3/t16-,17?,18?,19+,20+,21?,22?,24+,25-,26+,27-/m0/s1
InChIKeyYGGMYDAVUVVGQB-CGPNLTAUSA-N
MW534.66 g/mol
LogP5.05
Rot. Bonds4

About (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol

(1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (PubChem CID 129189755) has the molecular formula C28H45F3O6 and a molecular weight of 534.66 g/mol. Its IUPAC name is (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol.

Molecular Properties

Compound Name(1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
PubChem CID129189755
Molecular FormulaC28H45F3O6
Molecular Weight534.66 g/mol
Exact Mass534.32
IUPAC Name(1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCO[C@]12CC[C@H](C(O)C(F)(F)F)[C@@]1(C)CC(C)C1C2CC[C@]2(O)C[C@@H](C)C[C@H]3OC(C)(C)OC[C@]132
InChIInChI=1S/C28H45F3O6/c1-16-11-20-26(14-35-23(3,4)37-20)21-17(2)13-24(5)19(22(32)28(29,30)31)8-10-27(24,36-15-34-6)18(21)7-9-25(26,33)12-16/h16-22,32-33H,7-15H2,1-6H3/t16-,17?,18?,19+,20+,21?,22?,24+,25-,26+,27-/m0/s1
InChIKeyYGGMYDAVUVVGQB-CGPNLTAUSA-N
XLogP5.05
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The IUPAC name of (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (CID 129189755) is (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol.
What is the SMILES notation for (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The canonical SMILES for (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol is COCO[C@]12CC[C@H](C(O)C(F)(F)F)[C@@]1(C)CC(C)C1C2CC[C@]2(O)C[C@@H](C)C[C@H]3OC(C)(C)OC[C@]132.
What is the InChIKey of (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
The InChIKey is YGGMYDAVUVVGQB-CGPNLTAUSA-N. The full InChI is InChI=1S/C28H45F3O6/c1-16-11-20-26(14-35-23(3,4)37-20)21-17(2)13-24(5)19(22(32)28(29,30)31)8-10-27(24,36-15-34-6)18(21)7-9-25(26,33)12-16/h16-22,32-33H,7-15H2,1-6H3/t16-,17?,18?,19+,20+,21?,22?,24+,25-,26+,27-/m0/s1.
What are the key properties of (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
(1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol has a molecular weight of 534.66 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,9S,13S,15S,17R)-9-(methoxymethoxy)-3,5,15,19,19-pentamethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol is sourced from PubChem (CID 129189755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).