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

C23H38F2O5 — CID 88594532

IUPAC(2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(OCC(F)F)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C23H38F2O5/c1-14-7-9-23-10-8-16(28-6)19(23)22(14,4)17(29-13-27-5)11-21(3,20(26)15(23)2)30-12-18(24)25/h14-19H,7-13H2,1-6H3/t14-,15+,16?,17-,19?,21-,22+,23?/m1/s1
InChIKeyPMRFUBSOXRIXOK-AMFIXFJZSA-N
MW432.55 g/mol
LogP4.47
Rot. Bonds7

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

(2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 88594532) has the molecular formula C23H38F2O5 and a molecular weight of 432.55 g/mol. Its IUPAC name is (2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID88594532
Molecular FormulaC23H38F2O5
Molecular Weight432.55 g/mol
Exact Mass432.27
IUPAC Name(2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESCOCO[C@@H]1C[C@@](C)(OCC(F)F)C(=O)[C@H](C)C23CCC(OC)C2[C@@]1(C)[C@H](C)CC3
InChIInChI=1S/C23H38F2O5/c1-14-7-9-23-10-8-16(28-6)19(23)22(14,4)17(29-13-27-5)11-21(3,20(26)15(23)2)30-12-18(24)25/h14-19H,7-13H2,1-6H3/t14-,15+,16?,17-,19?,21-,22+,23?/m1/s1
InChIKeyPMRFUBSOXRIXOK-AMFIXFJZSA-N
XLogP4.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]propanal
CID 59804774
(2R,4S,6R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2,2,2-trifluoroethyl)tricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245601
(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158341754
(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
(2R,4R,6R,7R,14R)-4-[(E)-but-2-enyl]-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158295540
(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
(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one;(2R,4S,6R,7R,9R,14R)-4-cyclopentyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158415711
(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158481217
(2R,4R,6R,7R,9R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245538
2-[(2R,4R,7R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl]ethyl acetate
CID 158641335
(2R,4R,7R,9R,14R)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyl-4-pyridin-2-ylsulfanyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 59439283
(2R,4S,6R,7R,9R,14R)-4-cyclohex-2-en-1-yl-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 162111569

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 88594532) is (2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is COCO[C@@H]1C[C@@](C)(OCC(F)F)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-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is PMRFUBSOXRIXOK-AMFIXFJZSA-N. The full InChI is InChI=1S/C23H38F2O5/c1-14-7-9-23-10-8-16(28-6)19(23)22(14,4)17(29-13-27-5)11-21(3,20(26)15(23)2)30-12-18(24)25/h14-19H,7-13H2,1-6H3/t14-,15+,16?,17-,19?,21-,22+,23?/m1/s1.
What are the key properties of (2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 432.55 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,7R,9R,14R)-4-(2,2-difluoroethoxy)-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 88594532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).