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

C30H49F3O10 — CID 140628587

IUPAC(1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCOC1C[C@]2(C)[C@@H](C(O)C(F)(F)F)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@@]43C12
InChIInChI=1S/C30H49F3O10/c1-25(2)41-14-28-22(43-25)11-18(39-15-36-4)12-27(28,35)9-7-19-23(28)21(40-16-37-5)13-26(3)20(24(34)30(31,32)33)8-10-29(19,26)42-17-38-6/h18-24,34-35H,7-17H2,1-6H3/t18-,19?,20+,21?,22+,23?,24?,26+,27-,28-,29-/m0/s1
InChIKeyHZFPKUDEQJLYEZ-LBCVABABSA-N
MW626.71 g/mol
LogP3.76
Rot. Bonds10

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

(1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (PubChem CID 140628587) has the molecular formula C30H49F3O10 and a molecular weight of 626.71 g/mol. Its IUPAC name is (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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(1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
PubChem CID140628587
Molecular FormulaC30H49F3O10
Molecular Weight626.71 g/mol
Exact Mass626.33
IUPAC Name(1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
SMILESCOCOC1C[C@]2(C)[C@@H](C(O)C(F)(F)F)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@@]43C12
InChIInChI=1S/C30H49F3O10/c1-25(2)41-14-28-22(43-25)11-18(39-15-36-4)12-27(28,35)9-7-19-23(28)21(40-16-37-5)13-26(3)20(24(34)30(31,32)33)8-10-29(19,26)42-17-38-6/h18-24,34-35H,7-17H2,1-6H3/t18-,19?,20+,21?,22+,23?,24?,26+,27-,28-,29-/m0/s1
InChIKeyHZFPKUDEQJLYEZ-LBCVABABSA-N
XLogP3.76
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.71
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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 (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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 (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (CID 140628587) is (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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 (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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 (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol is COCOC1C[C@]2(C)[C@@H](C(O)C(F)(F)F)CC[C@]2(OCOC)C2CC[C@]3(O)C[C@@H](OCOC)C[C@H]4OC(C)(C)OC[C@@]43C12.
What is the InChIKey of (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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 HZFPKUDEQJLYEZ-LBCVABABSA-N. The full InChI is InChI=1S/C30H49F3O10/c1-25(2)41-14-28-22(43-25)11-18(39-15-36-4)12-27(28,35)9-7-19-23(28)21(40-16-37-5)13-26(3)20(24(34)30(31,32)33)8-10-29(19,26)42-17-38-6/h18-24,34-35H,7-17H2,1-6H3/t18-,19?,20+,21?,22+,23?,24?,26+,27-,28-,29-/m0/s1.
What are the key properties of (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol?
(1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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 626.71 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6S,9S,13S,15S,17R)-3,9,15-tris(methoxymethoxy)-5,19,19-trimethyl-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 140628587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).