(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

C30H40O2Si — CID 90681897

IUPAC(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
SMILESCC(C)=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@H]21
InChIInChI=1S/C30H40O2Si/c1-21(2)17-18-26-27(31)19-23-20-28(22(3)29(23)26)32-33(30(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-17,22-23,26,28-29H,18-20H2,1-6H3/t22-,23-,26+,28+,29+/m0/s1
InChIKeyCRWAMQHMIMERHN-RUOPXRBDSA-N
MW460.73 g/mol
LogP6.15
Rot. Bonds6

About (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

(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 (PubChem CID 90681897) has the molecular formula C30H40O2Si and a molecular weight of 460.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90681897
Molecular FormulaC30H40O2Si
Molecular Weight460.73 g/mol
Exact Mass460.28
IUPAC Name(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
SMILESCC(C)=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@H]21
InChIInChI=1S/C30H40O2Si/c1-21(2)17-18-26-27(31)19-23-20-28(22(3)29(23)26)32-33(30(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-17,22-23,26,28-29H,18-20H2,1-6H3/t22-,23-,26+,28+,29+/m0/s1
InChIKeyCRWAMQHMIMERHN-RUOPXRBDSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@H]21.
What is the InChIKey of (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?
The InChIKey is CRWAMQHMIMERHN-RUOPXRBDSA-N. The full InChI is InChI=1S/C30H40O2Si/c1-21(2)17-18-26-27(31)19-23-20-28(22(3)29(23)26)32-33(30(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-17,22-23,26,28-29H,18-20H2,1-6H3/t22-,23-,26+,28+,29+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 90681897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).