(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one

C32H39FN4O4Si — CID 23844382

IUPAC(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
SMILESCOc1cc2c3c(c1)[C@@]1(O[C@H](CCn4cc([C@H](O)c5ccccc5)nn4)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C32H39FN4O4Si/c1-19-17-31(3,4)37-27-23(19)15-22(40-5)16-24(27)32(30(37)39)20(2)29(42(6,7)33)26(41-32)13-14-36-18-25(34-35-36)28(38)21-11-9-8-10-12-21/h8-12,15-18,20,26,28-29,38H,13-14H2,1-7H3/t20-,26+,28+,29-,32+/m0/s1
InChIKeyNXQKWWKITYNKIQ-ZCSBEHDSSA-N
MW590.77 g/mol
LogP5.78
Rot. Bonds7

About (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one (PubChem CID 23844382) has the molecular formula C32H39FN4O4Si and a molecular weight of 590.77 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
PubChem CID23844382
Molecular FormulaC32H39FN4O4Si
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Name(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
SMILESCOc1cc2c3c(c1)[C@@]1(O[C@H](CCn4cc([C@H](O)c5ccccc5)nn4)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C32H39FN4O4Si/c1-19-17-31(3,4)37-27-23(19)15-22(40-5)16-24(27)32(30(37)39)20(2)29(42(6,7)33)26(41-32)13-14-36-18-25(34-35-36)28(38)21-11-9-8-10-12-21/h8-12,15-18,20,26,28-29,38H,13-14H2,1-7H3/t20-,26+,28+,29-,32+/m0/s1
InChIKeyNXQKWWKITYNKIQ-ZCSBEHDSSA-N
XLogP5.78
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one (CID 23844382) is (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one is COc1cc2c3c(c1)[C@@]1(O[C@H](CCn4cc([C@H](O)c5ccccc5)nn4)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
The InChIKey is NXQKWWKITYNKIQ-ZCSBEHDSSA-N. The full InChI is InChI=1S/C32H39FN4O4Si/c1-19-17-31(3,4)37-27-23(19)15-22(40-5)16-24(27)32(30(37)39)20(2)29(42(6,7)33)26(41-32)13-14-36-18-25(34-35-36)28(38)21-11-9-8-10-12-21/h8-12,15-18,20,26,28-29,38H,13-14H2,1-7H3/t20-,26+,28+,29-,32+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one has a molecular weight of 590.77 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one is sourced from PubChem (CID 23844382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).