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

C21H33FO3 — CID 71068695

IUPAC(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOC1CCC23CC[C@H]4C[C@@]4(C12)[C@H](O)C[C@@](C)(CCCF)C(=O)[C@@H]3C
InChIInChI=1S/C21H33FO3/c1-13-18(24)19(2,7-4-10-22)12-16(23)21-11-14(21)5-8-20(13)9-6-15(25-3)17(20)21/h13-17,23H,4-12H2,1-3H3/t13-,14-,15?,16+,17?,19+,20?,21-/m0/s1
InChIKeySBZZULILHQIMCR-AVBVMJRRSA-N
MW352.49 g/mol
LogP3.92
Rot. Bonds4

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

(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (PubChem CID 71068695) has the molecular formula C21H33FO3 and a molecular weight of 352.49 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-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)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
PubChem CID71068695
Molecular FormulaC21H33FO3
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one
SMILESCOC1CCC23CC[C@H]4C[C@@]4(C12)[C@H](O)C[C@@](C)(CCCF)C(=O)[C@@H]3C
InChIInChI=1S/C21H33FO3/c1-13-18(24)19(2,7-4-10-22)12-16(23)21-11-14(21)5-8-20(13)9-6-15(25-3)17(20)21/h13-17,23H,4-12H2,1-3H3/t13-,14-,15?,16+,17?,19+,20?,21-/m0/s1
InChIKeySBZZULILHQIMCR-AVBVMJRRSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-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)-6-hydroxy-9-methoxy-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)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one (CID 71068695) is (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-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)-6-hydroxy-9-methoxy-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)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is COC1CCC23CC[C@H]4C[C@@]4(C12)[C@H](O)C[C@@](C)(CCCF)C(=O)[C@@H]3C.
What is the InChIKey of (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
The InChIKey is SBZZULILHQIMCR-AVBVMJRRSA-N. The full InChI is InChI=1S/C21H33FO3/c1-13-18(24)19(2,7-4-10-22)12-16(23)21-11-14(21)5-8-20(13)9-6-15(25-3)17(20)21/h13-17,23H,4-12H2,1-3H3/t13-,14-,15?,16+,17?,19+,20?,21-/m0/s1.
What are the key properties of (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one?
(2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one has a molecular weight of 352.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14S)-4-(3-fluoropropyl)-6-hydroxy-9-methoxy-2,4-dimethyltetracyclo[5.4.4.01,8.07,14]pentadecan-3-one is sourced from PubChem (CID 71068695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).