(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol

C20H42O3Si2 — CID 11326644

IUPAC(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H](O)CC[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-18(2,3)24(7,8)22-17-12-11-15-16(21)13-14-20(15,17)23-25(9,10)19(4,5)6/h15-17,21H,11-14H2,1-10H3/t15-,16-,17-,20-/m0/s1
InChIKeyFYSAPCUEYABLSV-BOSXTWCSSA-N
MW386.73 g/mol
LogP5.70
Rot. Bonds4

About (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol

(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol (PubChem CID 11326644) has the molecular formula C20H42O3Si2 and a molecular weight of 386.73 g/mol. Its IUPAC name is (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol.

Molecular Properties

Compound Name(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
PubChem CID11326644
Molecular FormulaC20H42O3Si2
Molecular Weight386.73 g/mol
Exact Mass386.27
IUPAC Name(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H](O)CC[C@@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H42O3Si2/c1-18(2,3)24(7,8)22-17-12-11-15-16(21)13-14-20(15,17)23-25(9,10)19(4,5)6/h15-17,21H,11-14H2,1-10H3/t15-,16-,17-,20-/m0/s1
InChIKeyFYSAPCUEYABLSV-BOSXTWCSSA-N
XLogP5.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol with MolForge

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Related Compounds

(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518
tert-butyl-[[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 139603690
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(5S,8S,9R,10S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10319182
(3S,3aS,5aR,6S,9aR,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 99738434
(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
CID 54455516
(3S,3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-3a,6-dimethyl-6-[(E)-3-oxo(2,3,4-13C3)but-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 101078499
(2S,3S,3aS,4R,5S,8R,8aR)-2-[tert-butyl(dimethyl)silyl]oxy-3,8-dimethyl-8-trimethylsilyloxy-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-4,5-diol
CID 10960712
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The IUPAC name of (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol (CID 11326644) is (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol.
What is the SMILES notation for (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The canonical SMILES for (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H](O)CC[C@@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
The InChIKey is FYSAPCUEYABLSV-BOSXTWCSSA-N. The full InChI is InChI=1S/C20H42O3Si2/c1-18(2,3)24(7,8)22-17-12-11-15-16(21)13-14-20(15,17)23-25(9,10)19(4,5)6/h15-17,21H,11-14H2,1-10H3/t15-,16-,17-,20-/m0/s1.
What are the key properties of (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol?
(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol has a molecular weight of 386.73 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol is sourced from PubChem (CID 11326644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).