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

C29H47F3O8 — CID 129189782

IUPAC(1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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](C)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C29H47F3O8/c1-17-11-21-27(14-38-24(2,3)40-21)22-18(7-9-26(27,34)12-17)28(39-16-36-6)10-8-19(23(33)29(30,31)32)25(28,4)13-20(22)37-15-35-5/h17-23,33-34H,7-16H2,1-6H3/t17-,18?,19+,20?,21+,22?,23?,25+,26-,27+,28-/m0/s1
InChIKeyNLTIXJSGHGYYRR-CNWOUWTLSA-N
MW580.68 g/mol
LogP4.40
Rot. Bonds7

About (1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (PubChem CID 129189782) has the molecular formula C29H47F3O8 and a molecular weight of 580.68 g/mol. Its IUPAC name is (1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol
PubChem CID129189782
Molecular FormulaC29H47F3O8
Molecular Weight580.68 g/mol
Exact Mass580.32
IUPAC Name(1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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](C)C[C@H]4OC(C)(C)OC[C@]43C12
InChIInChI=1S/C29H47F3O8/c1-17-11-21-27(14-38-24(2,3)40-21)22-18(7-9-26(27,34)12-17)28(39-16-36-6)10-8-19(23(33)29(30,31)32)25(28,4)13-20(22)37-15-35-5/h17-23,33-34H,7-16H2,1-6H3/t17-,18?,19+,20?,21+,22?,23?,25+,26-,27+,28-/m0/s1
InChIKeyNLTIXJSGHGYYRR-CNWOUWTLSA-N
XLogP4.40
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-18,20-dioxapentacyclo[11.8.0.01,17.02,10.05,9]henicosan-13-ol (CID 129189782) is (1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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](C)C[C@H]4OC(C)(C)OC[C@]43C12.
What is the InChIKey of (1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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 NLTIXJSGHGYYRR-CNWOUWTLSA-N. The full InChI is InChI=1S/C29H47F3O8/c1-17-11-21-27(14-38-24(2,3)40-21)22-18(7-9-26(27,34)12-17)28(39-16-36-6)10-8-19(23(33)29(30,31)32)25(28,4)13-20(22)37-15-35-5/h17-23,33-34H,7-16H2,1-6H3/t17-,18?,19+,20?,21+,22?,23?,25+,26-,27+,28-/m0/s1.
What are the key properties of (1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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 580.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,9S,13S,15S,17R)-3,9-bis(methoxymethoxy)-5,15,19,19-tetramethyl-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 129189782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).