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

C43H73FO8 — CID 161343358

IUPAC(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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.COCO[C@@H]1C[C@H](C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C22H37FO4.C21H36O4/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;1-13-11-17(25-12-23-5)20(4)14(2)7-9-21(15(3)18(13)22)10-8-16(24-6)19(20)21/h14-18H,7-13H2,1-6H3;13-17,19H,7-12H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?;13-,14+,15-,16?,17+,19?,20-,21?/m10/s1
InChIKeyVMYWDTNZUKGHEV-VHSPTHFRSA-N
MW737.05 g/mol
LogP8.48
Rot. Bonds9

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

(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 161343358) has the molecular formula C43H73FO8 and a molecular weight of 737.05 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID161343358
Molecular FormulaC43H73FO8
Molecular Weight737.05 g/mol
Exact Mass736.53
IUPAC Name(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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.COCO[C@@H]1C[C@H](C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C22H37FO4.C21H36O4/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;1-13-11-17(25-12-23-5)20(4)14(2)7-9-21(15(3)18(13)22)10-8-16(24-6)19(20)21/h14-18H,7-13H2,1-6H3;13-17,19H,7-12H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?;13-,14+,15-,16?,17+,19?,20-,21?/m10/s1
InChIKeyVMYWDTNZUKGHEV-VHSPTHFRSA-N
XLogP8.48
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.05
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 161343358) is (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-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.COCO[C@@H]1C[C@H](C)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3.
What is the InChIKey of (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is VMYWDTNZUKGHEV-VHSPTHFRSA-N. The full InChI is InChI=1S/C22H37FO4.C21H36O4/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;1-13-11-17(25-12-23-5)20(4)14(2)7-9-21(15(3)18(13)22)10-8-16(24-6)19(20)21/h14-18H,7-13H2,1-6H3;13-17,19H,7-12H2,1-6H3/t14-,15+,16?,17-,18?,20+,21+,22?;13-,14+,15-,16?,17+,19?,20-,21?/m10/s1.
What are the key properties of (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 737.05 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14R)-4-(fluoromethyl)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 161343358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).