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

C30H40O2Si — CID 90681894

IUPAC(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CC[C@H]1C(=O)C[C@@H]2[C@@H](C)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C30H40O2Si/c1-21(2)17-18-25-27-20-29(22(3)26(27)19-28(25)31)32-33(30(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17,22,25-27,29H,18-20H2,1-6H3/t22-,25-,26-,27-,29-/m1/s1
InChIKeyLVXAHDRRJVCJOG-PUNUZWSWSA-N
MW460.73 g/mol
LogP6.15
Rot. Bonds6

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

(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 90681894) has the molecular formula C30H40O2Si and a molecular weight of 460.73 g/mol. Its IUPAC name is (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-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-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID90681894
Molecular FormulaC30H40O2Si
Molecular Weight460.73 g/mol
Exact Mass460.28
IUPAC Name(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CC[C@H]1C(=O)C[C@@H]2[C@@H](C)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]21
InChIInChI=1S/C30H40O2Si/c1-21(2)17-18-25-27-20-29(22(3)26(27)19-28(25)31)32-33(30(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17,22,25-27,29H,18-20H2,1-6H3/t22-,25-,26-,27-,29-/m1/s1
InChIKeyLVXAHDRRJVCJOG-PUNUZWSWSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.73
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681893
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,6-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681895
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681896
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681897
[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
CID 90681900
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 71606654
[(1R,2R,3aR,4S,6aS)-4-methyl-1-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
CID 90681899
(3aR,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 10523724
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-6-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 71606656
(3aR,4R,5R,6aR)-5-[tert-butyl(diphenyl)silyl]oxy-3a,4,6a-trimethyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
CID 90682006
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-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-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 90681894) is (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-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-4-methyl-1-(3-methylbut-2-enyl)-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-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)=CC[C@H]1C(=O)C[C@@H]2[C@@H](C)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@@H]21.
What is the InChIKey of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is LVXAHDRRJVCJOG-PUNUZWSWSA-N. The full InChI is InChI=1S/C30H40O2Si/c1-21(2)17-18-25-27-20-29(22(3)26(27)19-28(25)31)32-33(30(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-17,22,25-27,29H,18-20H2,1-6H3/t22-,25-,26-,27-,29-/m1/s1.
What are the key properties of (1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 460.73 g/mol, XLogP of 6.15, 6 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-4-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 90681894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).