(3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C24H29FO3Si — CID 70670666

IUPAC(3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29FO3Si/c1-24(2,14-13-19-20-15-23(26)28-22(20)16-21(19)25)29(27,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22,27H,13-16H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyWRERVHUSRLYXLG-CZYKHXBRSA-N
MW412.58 g/mol
LogP3.59
Rot. Bonds6

About (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 70670666) has the molecular formula C24H29FO3Si and a molecular weight of 412.58 g/mol. Its IUPAC name is (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID70670666
Molecular FormulaC24H29FO3Si
Molecular Weight412.58 g/mol
Exact Mass412.19
IUPAC Name(3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29FO3Si/c1-24(2,14-13-19-20-15-23(26)28-22(20)16-21(19)25)29(27,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22,27H,13-16H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyWRERVHUSRLYXLG-CZYKHXBRSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 70670666) is (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1F)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is WRERVHUSRLYXLG-CZYKHXBRSA-N. The full InChI is InChI=1S/C24H29FO3Si/c1-24(2,14-13-19-20-15-23(26)28-22(20)16-21(19)25)29(27,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22,27H,13-16H2,1-2H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 412.58 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 70670666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).