(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

C24H41FO4 — CID 157273745

IUPAC(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CCCF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C24H41FO4/c1-16-8-11-24-12-9-18(28-6)20(24)23(16,4)19(29-15-27-5)14-22(3,10-7-13-25)21(26)17(24)2/h16-20H,7-15H2,1-6H3/t16-,17+,18?,19-,20?,22-,23+,24?/m1/s1
InChIKeyCXIXDSIHXCCZJA-PQTKAYGQSA-N
MW412.59 g/mol
LogP5.19
Rot. Bonds7

About (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one

(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 157273745) has the molecular formula C24H41FO4 and a molecular weight of 412.59 g/mol. Its IUPAC name is (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID157273745
Molecular FormulaC24H41FO4
Molecular Weight412.59 g/mol
Exact Mass412.30
IUPAC Name(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CCCF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C24H41FO4/c1-16-8-11-24-12-9-18(28-6)20(24)23(16,4)19(29-15-27-5)14-22(3,10-7-13-25)21(26)17(24)2/h16-20H,7-15H2,1-6H3/t16-,17+,18?,19-,20?,22-,23+,24?/m1/s1
InChIKeyCXIXDSIHXCCZJA-PQTKAYGQSA-N
XLogP5.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 55.19
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,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 157273745) is (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COCO[C@@H]1C[C@@](C)(CCCF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is CXIXDSIHXCCZJA-PQTKAYGQSA-N. The full InChI is InChI=1S/C24H41FO4/c1-16-8-11-24-12-9-18(28-6)20(24)23(16,4)19(29-15-27-5)14-22(3,10-7-13-25)21(26)17(24)2/h16-20H,7-15H2,1-6H3/t16-,17+,18?,19-,20?,22-,23+,24?/m1/s1.
What are the key properties of (2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,6R,7R,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 412.59 g/mol, XLogP of 5.19, 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,14R)-4-(3-fluoropropyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 157273745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).