(2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

C21H33FO4 — CID 89245639

IUPAC(2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CF)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3
InChIInChI=1S/C21H33FO4/c1-13-18(23)19(2,11-22)10-16(26-12-24-3)21-9-14(21)5-7-20(13)8-6-15(25-4)17(20)21/h13-17H,5-12H2,1-4H3/t13-,14-,15?,16+,17?,19-,20?,21-/m0/s1
InChIKeyIPDFNGBWVJWRNA-SFEFLWEGSA-N
MW368.49 g/mol
LogP3.77
Rot. Bonds5

About (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one

(2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (PubChem CID 89245639) has the molecular formula C21H33FO4 and a molecular weight of 368.49 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.

Molecular Properties

Compound Name(2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
PubChem CID89245639
Molecular FormulaC21H33FO4
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC Name(2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CF)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3
InChIInChI=1S/C21H33FO4/c1-13-18(23)19(2,11-22)10-16(26-12-24-3)21-9-14(21)5-7-20(13)8-6-15(25-4)17(20)21/h13-17H,5-12H2,1-4H3/t13-,14-,15?,16+,17?,19-,20?,21-/m0/s1
InChIKeyIPDFNGBWVJWRNA-SFEFLWEGSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The IUPAC name of (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (CID 89245639) is (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one.
What is the SMILES notation for (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The canonical SMILES for (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is COCO[C@@H]1C[C@@](C)(CF)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3.
What is the InChIKey of (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The InChIKey is IPDFNGBWVJWRNA-SFEFLWEGSA-N. The full InChI is InChI=1S/C21H33FO4/c1-13-18(23)19(2,11-22)10-16(26-12-24-3)21-9-14(21)5-7-20(13)8-6-15(25-4)17(20)21/h13-17H,5-12H2,1-4H3/t13-,14-,15?,16+,17?,19-,20?,21-/m0/s1.
What are the key properties of (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
(2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one has a molecular weight of 368.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14S)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is sourced from PubChem (CID 89245639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).