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

C22H37FO4 — CID 158846475

IUPAC(2R,4R,6R,7R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C22H37FO4/c1-14-7-9-22-10-8-16(26-6)18(22)21(14,4)17(27-13-25-5)11-20(3,12-23)19(24)15(22)2/h14-18H,7-13H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?/m1/s1
InChIKeyGNRTZRXIEVEAFW-OGNCFQTESA-N
MW384.53 g/mol
LogP4.41
Rot. Bonds5

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

(2R,4R,6R,7R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 158846475) has the molecular formula C22H37FO4 and a molecular weight of 384.53 g/mol. Its IUPAC name is (2R,4R,6R,7R,14R)-4-(fluoromethyl)-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-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID158846475
Molecular FormulaC22H37FO4
Molecular Weight384.53 g/mol
Exact Mass384.27
IUPAC Name(2R,4R,6R,7R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(CF)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C22H37FO4/c1-14-7-9-22-10-8-16(26-6)18(22)21(14,4)17(27-13-25-5)11-20(3,12-23)19(24)15(22)2/h14-18H,7-13H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?/m1/s1
InChIKeyGNRTZRXIEVEAFW-OGNCFQTESA-N
XLogP4.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.41
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-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 158846475) is (2R,4R,6R,7R,14R)-4-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COCO[C@@H]1C[C@@](C)(CF)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-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is GNRTZRXIEVEAFW-OGNCFQTESA-N. The full InChI is InChI=1S/C22H37FO4/c1-14-7-9-22-10-8-16(26-6)18(22)21(14,4)17(27-13-25-5)11-20(3,12-23)19(24)15(22)2/h14-18H,7-13H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?/m1/s1.
What are the key properties of (2R,4R,6R,7R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,6R,7R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 384.53 g/mol, XLogP of 4.41, 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,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 158846475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).