(1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one

C30H42O3Si — CID 102053083

IUPAC(1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one
SMILESC[C@@H]1CC(=O)[C@H]2[C@@H]([C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@](C)(O)CC2(C)C
InChIInChI=1S/C30H42O3Si/c1-21-18-25(31)27-26(30(7,32)20-29(27,5)6)24(21)19-33-34(28(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24,26-27,32H,18-20H2,1-7H3/t21-,24+,26-,27+,30-/m1/s1
InChIKeyBHJVDHSRKHRAJN-LURRUMJDSA-N
MW478.75 g/mol
LogP5.20
Rot. Bonds5

About (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one

(1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one (PubChem CID 102053083) has the molecular formula C30H42O3Si and a molecular weight of 478.75 g/mol. Its IUPAC name is (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name(1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one
PubChem CID102053083
Molecular FormulaC30H42O3Si
Molecular Weight478.75 g/mol
Exact Mass478.29
IUPAC Name(1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one
SMILESC[C@@H]1CC(=O)[C@H]2[C@@H]([C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@](C)(O)CC2(C)C
InChIInChI=1S/C30H42O3Si/c1-21-18-25(31)27-26(30(7,32)20-29(27,5)6)24(21)19-33-34(28(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24,26-27,32H,18-20H2,1-7H3/t21-,24+,26-,27+,30-/m1/s1
InChIKeyBHJVDHSRKHRAJN-LURRUMJDSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.75
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one with MolForge

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Related Compounds

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trans-(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
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tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
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2-[tert-butyl(diphenyl)silyl]oxyacetic acid
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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one?
The IUPAC name of (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one (CID 102053083) is (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one.
What is the SMILES notation for (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one?
The canonical SMILES for (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one is C[C@@H]1CC(=O)[C@H]2[C@@H]([C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@](C)(O)CC2(C)C.
What is the InChIKey of (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one?
The InChIKey is BHJVDHSRKHRAJN-LURRUMJDSA-N. The full InChI is InChI=1S/C30H42O3Si/c1-21-18-25(31)27-26(30(7,32)20-29(27,5)6)24(21)19-33-34(28(2,3)4,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24,26-27,32H,18-20H2,1-7H3/t21-,24+,26-,27+,30-/m1/s1.
What are the key properties of (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one?
(1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one has a molecular weight of 478.75 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6R,7S,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-hydroxy-1,3,3,6-tetramethyl-2,3a,5,6,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 102053083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).