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

C23H37FO4 — CID 89245642

IUPAC(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CCCF)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3
InChIInChI=1S/C23H37FO4/c1-15-20(25)21(2,8-5-11-24)13-18(28-14-26-3)23-12-16(23)6-9-22(15)10-7-17(27-4)19(22)23/h15-19H,5-14H2,1-4H3/t15-,16-,17?,18+,19?,21+,22?,23-/m0/s1
InChIKeyUECNQCSRZJJCOY-BUMAEXNGSA-N
MW396.54 g/mol
LogP4.55
Rot. Bonds7

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

(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (PubChem CID 89245642) has the molecular formula C23H37FO4 and a molecular weight of 396.54 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-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-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
PubChem CID89245642
Molecular FormulaC23H37FO4
Molecular Weight396.54 g/mol
Exact Mass396.27
IUPAC Name(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CCCF)C(=O)[C@H](C)C23CCC(OC)C2[C@]12C[C@@H]2CC3
InChIInChI=1S/C23H37FO4/c1-15-20(25)21(2,8-5-11-24)13-18(28-14-26-3)23-12-16(23)6-9-22(15)10-7-17(27-4)19(22)23/h15-19H,5-14H2,1-4H3/t15-,16-,17?,18+,19?,21+,22?,23-/m0/s1
InChIKeyUECNQCSRZJJCOY-BUMAEXNGSA-N
XLogP4.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.55
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-(3-fluoropropyl)-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-(3-fluoropropyl)-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-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (CID 89245642) is (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-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-(3-fluoropropyl)-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-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is COCO[C@@H]1C[C@@](C)(CCCF)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-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The InChIKey is UECNQCSRZJJCOY-BUMAEXNGSA-N. The full InChI is InChI=1S/C23H37FO4/c1-15-20(25)21(2,8-5-11-24)13-18(28-14-26-3)23-12-16(23)6-9-22(15)10-7-17(27-4)19(22)23/h15-19H,5-14H2,1-4H3/t15-,16-,17?,18+,19?,21+,22?,23-/m0/s1.
What are the key properties of (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one has a molecular weight of 396.54 g/mol, XLogP of 4.55, 7 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-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is sourced from PubChem (CID 89245642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).