(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol

C16H30O2Si — CID 10612925

IUPAC(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@H]2[C@H](CC[C@]2(C)O)C1
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-11-12-9-13-7-8-16(4,17)14(13)10-12/h10,13-14,17H,7-9,11H2,1-6H3/t13-,14+,16+/m1/s1
InChIKeyHISDLFVTXAFLGQ-YCPHGPKFSA-N
MW282.50 g/mol
LogP4.12
Rot. Bonds3

About (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol

(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol (PubChem CID 10612925) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol.

Molecular Properties

Compound Name(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
PubChem CID10612925
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC1=C[C@H]2[C@H](CC[C@]2(C)O)C1
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-11-12-9-13-7-8-16(4,17)14(13)10-12/h10,13-14,17H,7-9,11H2,1-6H3/t13-,14+,16+/m1/s1
InChIKeyHISDLFVTXAFLGQ-YCPHGPKFSA-N
XLogP4.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
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

(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 10702257
(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 44521476
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
CID 134959576
[(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]methanol
CID 134974069
(1E,3R,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 135067891
(3aR,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-ol
CID 138968864
(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
CID 166444494
(1R,3aS,6aS)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 101998541
[(2R,3S,3aS,6aS)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-pent-4-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 18609003
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 18609021
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850301

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The IUPAC name of (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol (CID 10612925) is (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol.
What is the SMILES notation for (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The canonical SMILES for (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol is CC(C)(C)[Si](C)(C)OCC1=C[C@H]2[C@H](CC[C@]2(C)O)C1.
What is the InChIKey of (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
The InChIKey is HISDLFVTXAFLGQ-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-11-12-9-13-7-8-16(4,17)14(13)10-12/h10,13-14,17H,7-9,11H2,1-6H3/t13-,14+,16+/m1/s1.
What are the key properties of (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol?
(1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol has a molecular weight of 282.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol is sourced from PubChem (CID 10612925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).