(3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one

C27H36O2Si — CID 90682007

IUPAC(3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESC[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]2(C)CC(=O)C[C@]12C
InChIInChI=1S/C27H36O2Si/c1-20-24(19-26(5)17-21(28)18-27(20,26)6)29-30(25(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20,24H,17-19H2,1-6H3/t20-,24-,26+,27-/m1/s1
InChIKeyBNMZCBZDVVDLIH-PBBMNAFMSA-N
MW420.67 g/mol
LogP5.35
Rot. Bonds4

About (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one

(3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one (PubChem CID 90682007) has the molecular formula C27H36O2Si and a molecular weight of 420.67 g/mol. Its IUPAC name is (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
PubChem CID90682007
Molecular FormulaC27H36O2Si
Molecular Weight420.67 g/mol
Exact Mass420.25
IUPAC Name(3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESC[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]2(C)CC(=O)C[C@]12C
InChIInChI=1S/C27H36O2Si/c1-20-24(19-26(5)17-21(28)18-27(20,26)6)29-30(25(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20,24H,17-19H2,1-6H3/t20-,24-,26+,27-/m1/s1
InChIKeyBNMZCBZDVVDLIH-PBBMNAFMSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one (CID 90682007) is (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one is C[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@]2(C)CC(=O)C[C@]12C.
What is the InChIKey of (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is BNMZCBZDVVDLIH-PBBMNAFMSA-N. The full InChI is InChI=1S/C27H36O2Si/c1-20-24(19-26(5)17-21(28)18-27(20,26)6)29-30(25(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20,24H,17-19H2,1-6H3/t20-,24-,26+,27-/m1/s1.
What are the key properties of (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
(3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 420.67 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 90682007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).