[(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol

C28H54O4Si — CID 102297320

IUPAC[(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol
SMILESCCC1=C[C@](CC)(CO[Si](C)(C)C(C)(C)C)[C@](CC)(CO)[C@H]2[C@H](CC)[C@@H](OCOC)[C@@H](C)[C@H]12
InChIInChI=1S/C28H54O4Si/c1-12-21-16-27(14-3,18-32-33(10,11)26(6,7)8)28(15-4,17-29)24-22(13-2)25(31-19-30-9)20(5)23(21)24/h16,20,22-25,29H,12-15,17-19H2,1-11H3/t20-,22-,23+,24-,25-,27+,28+/m0/s1
InChIKeyHITUCJQLTVCOBC-TVQPUKNOSA-N
MW482.82 g/mol
LogP7.04
Rot. Bonds11

About [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol

[(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol (PubChem CID 102297320) has the molecular formula C28H54O4Si and a molecular weight of 482.82 g/mol. Its IUPAC name is [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol.

Molecular Properties

Compound Name[(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol
PubChem CID102297320
Molecular FormulaC28H54O4Si
Molecular Weight482.82 g/mol
Exact Mass482.38
IUPAC Name[(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol
SMILESCCC1=C[C@](CC)(CO[Si](C)(C)C(C)(C)C)[C@](CC)(CO)[C@H]2[C@H](CC)[C@@H](OCOC)[C@@H](C)[C@H]12
InChIInChI=1S/C28H54O4Si/c1-12-21-16-27(14-3,18-32-33(10,11)26(6,7)8)28(15-4,17-29)24-22(13-2)25(31-19-30-9)20(5)23(21)24/h16,20,22-25,29H,12-15,17-19H2,1-11H3/t20-,22-,23+,24-,25-,27+,28+/m0/s1
InChIKeyHITUCJQLTVCOBC-TVQPUKNOSA-N
XLogP7.04
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol?
The IUPAC name of [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol (CID 102297320) is [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol.
What is the SMILES notation for [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol?
The canonical SMILES for [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol is CCC1=C[C@](CC)(CO[Si](C)(C)C(C)(C)C)[C@](CC)(CO)[C@H]2[C@H](CC)[C@@H](OCOC)[C@@H](C)[C@H]12.
What is the InChIKey of [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol?
The InChIKey is HITUCJQLTVCOBC-TVQPUKNOSA-N. The full InChI is InChI=1S/C28H54O4Si/c1-12-21-16-27(14-3,18-32-33(10,11)26(6,7)8)28(15-4,17-29)24-22(13-2)25(31-19-30-9)20(5)23(21)24/h16,20,22-25,29H,12-15,17-19H2,1-11H3/t20-,22-,23+,24-,25-,27+,28+/m0/s1.
What are the key properties of [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol?
[(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol has a molecular weight of 482.82 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,3aR,4R,5S,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5,7-tetraethyl-2-(methoxymethoxy)-1-methyl-2,3,3a,7a-tetrahydro-1H-inden-4-yl]methanol is sourced from PubChem (CID 102297320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).