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

C20H40O3Si2 — CID 10362626

IUPAC(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(=O)CC[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si2/c1-19(2,3)24(7,8)22-16-13-14-11-12-15(21)17(14)18(16)23-25(9,10)20(4,5)6/h14,16-18H,11-13H2,1-10H3/t14-,16-,17+,18-/m1/s1
InChIKeyIOLPFEFJWFNQFS-NRSFXHEJSA-N
MW384.71 g/mol
LogP5.77
Rot. Bonds4

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

(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 10362626) has the molecular formula C20H40O3Si2 and a molecular weight of 384.71 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID10362626
Molecular FormulaC20H40O3Si2
Molecular Weight384.71 g/mol
Exact Mass384.25
IUPAC Name(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(=O)CC[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O3Si2/c1-19(2,3)24(7,8)22-16-13-14-11-12-15(21)17(14)18(16)23-25(9,10)20(4,5)6/h14,16-18H,11-13H2,1-10H3/t14-,16-,17+,18-/m1/s1
InChIKeyIOLPFEFJWFNQFS-NRSFXHEJSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.71
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10357243
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
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(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15109329
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
CID 150106860
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(1R,5R,7R)-7-methylbicyclo[3.2.0]heptan-2-one
CID 129321356
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(1S,5S,9S,14R)-14-[tert-butyl(dimethyl)silyl]oxytricyclo[7.4.1.01,5]tetradecane-4,6-dione
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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 10362626) is (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2C(=O)CC[C@@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is IOLPFEFJWFNQFS-NRSFXHEJSA-N. The full InChI is InChI=1S/C20H40O3Si2/c1-19(2,3)24(7,8)22-16-13-14-11-12-15(21)17(14)18(16)23-25(9,10)20(4,5)6/h14,16-18H,11-13H2,1-10H3/t14-,16-,17+,18-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 384.71 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 10362626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).