(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol

C21H40O2Si — CID 134865091

IUPAC(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
SMILESCC1(C)C[C@H]2C[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)C2C1O
InChIInChI=1S/C21H40O2Si/c1-18(2,3)24(8,9)23-15-10-11-20(6)16-14(13-21(15,20)7)12-19(4,5)17(16)22/h14-17,22H,10-13H2,1-9H3/t14-,15-,16?,17?,20-,21-/m0/s1
InChIKeyVPMUKNIIMMIINA-ZBAYIMPASA-N
MW352.64 g/mol
LogP5.61
Rot. Bonds2

About (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol

(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol (PubChem CID 134865091) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol.

Molecular Properties

Compound Name(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
PubChem CID134865091
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
SMILESCC1(C)C[C@H]2C[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)C2C1O
InChIInChI=1S/C21H40O2Si/c1-18(2,3)24(8,9)23-15-10-11-20(6)16-14(13-21(15,20)7)12-19(4,5)17(16)22/h14-17,22H,10-13H2,1-9H3/t14-,15-,16?,17?,20-,21-/m0/s1
InChIKeyVPMUKNIIMMIINA-ZBAYIMPASA-N
XLogP5.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol with MolForge

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Related Compounds

(1S,3aS,3bR,6aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 11595524
(1S,3aS,3bS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 134889098
(1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol
CID 135036877
[(3aR,3bR,6aR,7aR)-4,4,6a-trimethyl-2,3,3a,3b,5,6,7,7a-octahydro-1H-cyclopenta[a]pentalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 138982785
(1S,2S,3S,6R,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-ol
CID 139115209
tert-butyldimethyl(((3aR,4R,6aS)-1,1,4-trimethyltetrahydro-1H,4H-3a,6a-propanopentalen-2-yl)oxy)silane
CID 162786793
(3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
CID 164668452
(3R,3aS,6aS,7S,7aS)-3a,5,5,7a-tetramethyl-2,3,4,6,6a,7-hexahydro-1H-cyclopenta[b]pentalen-3b-ylium-3,7-diol
CID 177930406
11alpha-(3-Hydroxypropyl)-2-methoxy-5alpha,7,7,11beta-tetramethyl-8alpha-tricyclo(6.3.0.0(1,5))undecane
CID 134771763
[4-[Tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-1-yl]methanol
CID 171844363
2-[(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3,3-dimethylcyclopentyl]ethanol
CID 11012111
(2AR,3R,4AS,5S,6AR,8S,9AR,10S,10AR,10BR)-8-{[Tert-butyl(dimethyl)silyl]oxy}-3,7,7,10-tetramethyltetradecahydrocyclopenta[5,6]cycloocta[1,2,3-CD]pentalene-3,4A,5,10(1H)-tetrol
CID 11102723

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol?
The IUPAC name of (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol (CID 134865091) is (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol.
What is the SMILES notation for (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol?
The canonical SMILES for (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol is CC1(C)C[C@H]2C[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)C2C1O.
What is the InChIKey of (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol?
The InChIKey is VPMUKNIIMMIINA-ZBAYIMPASA-N. The full InChI is InChI=1S/C21H40O2Si/c1-18(2,3)24(8,9)23-15-10-11-20(6)16-14(13-21(15,20)7)12-19(4,5)17(16)22/h14-17,22H,10-13H2,1-9H3/t14-,15-,16?,17?,20-,21-/m0/s1.
What are the key properties of (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol?
(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol has a molecular weight of 352.64 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol is sourced from PubChem (CID 134865091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).