(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C26H34O2Si — CID 90681892

IUPAC(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@@H]1[C@H]2CC(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O2Si/c1-18-23-17-25(19(2)22(23)16-24(18)27)28-29(26(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25H,16-17H2,1-5H3/t18-,19-,22-,23-,25-/m1/s1
InChIKeyLSPPJWFKRJZSCR-PCXUCGPOSA-N
MW406.64 g/mol
LogP4.81
Rot. Bonds4

About (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 90681892) has the molecular formula C26H34O2Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID90681892
Molecular FormulaC26H34O2Si
Molecular Weight406.64 g/mol
Exact Mass406.23
IUPAC Name(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC[C@@H]1[C@H]2CC(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34O2Si/c1-18-23-17-25(19(2)22(23)16-24(18)27)28-29(26(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25H,16-17H2,1-5H3/t18-,19-,22-,23-,25-/m1/s1
InChIKeyLSPPJWFKRJZSCR-PCXUCGPOSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 90681892) is (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C[C@@H]1[C@H]2CC(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is LSPPJWFKRJZSCR-PCXUCGPOSA-N. The full InChI is InChI=1S/C26H34O2Si/c1-18-23-17-25(19(2)22(23)16-24(18)27)28-29(26(3,4)5,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19,22-23,25H,16-17H2,1-5H3/t18-,19-,22-,23-,25-/m1/s1.
What are the key properties of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 406.64 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 90681892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).