(2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C29H56F2O4Si — CID 123587519

IUPAC(2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCC(F)(F)[C@H](C[C@H](C)C(C)(CCCCCCCCO[SiH3])[C@H]1C2C[C@H](O)O[C@H]2C[C@H]1O)C(C)(C)C
InChIInChI=1S/C29H56F2O4Si/c1-7-14-29(30,31)24(27(3,4)5)17-20(2)28(6,15-12-10-8-9-11-13-16-34-36)26-21-18-25(33)35-23(21)19-22(26)32/h20-26,32-33H,7-19H2,1-6,36H3/t20-,21?,22+,23-,24+,25+,26-,28?/m0/s1
InChIKeyYIGCDNMXWCDRET-DROYCPQXSA-N
MW534.85 g/mol
LogP6.25
Rot. Bonds16

About (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 123587519) has the molecular formula C29H56F2O4Si and a molecular weight of 534.85 g/mol. Its IUPAC name is (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID123587519
Molecular FormulaC29H56F2O4Si
Molecular Weight534.85 g/mol
Exact Mass534.39
IUPAC Name(2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCC(F)(F)[C@H](C[C@H](C)C(C)(CCCCCCCCO[SiH3])[C@H]1C2C[C@H](O)O[C@H]2C[C@H]1O)C(C)(C)C
InChIInChI=1S/C29H56F2O4Si/c1-7-14-29(30,31)24(27(3,4)5)17-20(2)28(6,15-12-10-8-9-11-13-16-34-36)26-21-18-25(33)35-23(21)19-22(26)32/h20-26,32-33H,7-19H2,1-6,36H3/t20-,21?,22+,23-,24+,25+,26-,28?/m0/s1
InChIKeyYIGCDNMXWCDRET-DROYCPQXSA-N
XLogP6.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.85
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 123587519) is (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CCCC(F)(F)[C@H](C[C@H](C)C(C)(CCCCCCCCO[SiH3])[C@H]1C2C[C@H](O)O[C@H]2C[C@H]1O)C(C)(C)C.
What is the InChIKey of (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is YIGCDNMXWCDRET-DROYCPQXSA-N. The full InChI is InChI=1S/C29H56F2O4Si/c1-7-14-29(30,31)24(27(3,4)5)17-20(2)28(6,15-12-10-8-9-11-13-16-34-36)26-21-18-25(33)35-23(21)19-22(26)32/h20-26,32-33H,7-19H2,1-6,36H3/t20-,21?,22+,23-,24+,25+,26-,28?/m0/s1.
What are the key properties of (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 534.85 g/mol, XLogP of 6.25, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6aS)-4-[(5R,7S)-5-tert-butyl-4,4-difluoro-7,8-dimethyl-16-silyloxyhexadecan-8-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 123587519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).