(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one

C21H38O2Si — CID 11681834

IUPAC(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
SMILESCC1(C)C[C@@H]2C[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)C2C1=O
InChIInChI=1S/C21H38O2Si/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/h14-16H,10-13H2,1-9H3/t14-,15+,16?,20+,21+/m1/s1
InChIKeyIZOFSIGYXVDWHP-HJHXMHAASA-N
MW350.62 g/mol
LogP5.82
Rot. Bonds2

About (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one

(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one (PubChem CID 11681834) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one.

Molecular Properties

Compound Name(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
PubChem CID11681834
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
SMILESCC1(C)C[C@@H]2C[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)C2C1=O
InChIInChI=1S/C21H38O2Si/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/h14-16H,10-13H2,1-9H3/t14-,15+,16?,20+,21+/m1/s1
InChIKeyIZOFSIGYXVDWHP-HJHXMHAASA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,3aS,6aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one
CID 11573864
(1S,3S,7S,8R,11S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyltetracyclo[6.4.0.01,11.03,7]dodecan-2-one
CID 42612110
(1R,3aS,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 45276312
(1S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
CID 134879477
(3aS,4S,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-(trimethylsilyloxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134879499
(1S,4R,8S,10S,11R,14S)-10-[tert-butyl(dimethyl)silyl]oxytetracyclo[6.5.1.04,14.011,14]tetradecane-3,7-dione
CID 139039412
cis,trans,cis,cis-7-tert-Butyldimethylsilyloxy-4,10-dimethyltetracyclo[5.4.1.0^4,12^.0^10,12^]dodecan-2-one
CID 139078270
(2S,3aR,4R,6aR)-8-((tert-butyldimethylsilyl)oxy)-4,7,7-trimethyltetrahydro-1H,4H-3a,6a-propanopentalene-2-carboxylic acid
CID 162786866
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-7-trimethylsilyl-
CID 560610
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57227006
(3aR,4S,6aR)-4-tri(propan-2-yl)silyloxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 71000979
(1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90437909

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one?
The IUPAC name of (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one (CID 11681834) is (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one.
What is the SMILES notation for (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one?
The canonical SMILES for (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one is CC1(C)C[C@@H]2C[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)C2C1=O.
What is the InChIKey of (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one?
The InChIKey is IZOFSIGYXVDWHP-HJHXMHAASA-N. The full InChI is InChI=1S/C21H38O2Si/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/h14-16H,10-13H2,1-9H3/t14-,15+,16?,20+,21+/m1/s1.
What are the key properties of (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one?
(1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one has a molecular weight of 350.62 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,3b,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-4-one is sourced from PubChem (CID 11681834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).