(6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one

C24H42O2Si — CID 134959506

IUPAC(6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one
SMILESCC(C)[Si](OC1CCC23CC4(C)C(=O)C[C@]2(CC43)C1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H42O2Si/c1-15(2)27(16(3)4,17(5)6)26-20-10-11-23-14-22(9)18(23)12-24(23,13-19(22)25)21(20,7)8/h15-18,20H,10-14H2,1-9H3/t18?,20?,22?,23?,24-/m1/s1
InChIKeyCRCPYWBQHSEPQZ-BZDRUPEQSA-N
MW390.68 g/mol
LogP6.74
Rot. Bonds5

About (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one

(6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one (PubChem CID 134959506) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one.

Molecular Properties

Compound Name(6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one
PubChem CID134959506
Molecular FormulaC24H42O2Si
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name(6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one
SMILESCC(C)[Si](OC1CCC23CC4(C)C(=O)C[C@]2(CC43)C1(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H42O2Si/c1-15(2)27(16(3)4,17(5)6)26-20-10-11-23-14-22(9)18(23)12-24(23,13-19(22)25)21(20,7)8/h15-18,20H,10-14H2,1-9H3/t18?,20?,22?,23?,24-/m1/s1
InChIKeyCRCPYWBQHSEPQZ-BZDRUPEQSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101396465
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CID 102130933
(4S)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
CID 11817669
[(1S,9S,10R)-9-methyl-12-oxatricyclo[7.2.1.01,6]dodec-7-en-10-yl]oxy-tri(propan-2-yl)silane
CID 139254989
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11772501
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(4R)-4-[(1S)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]azetidin-2-one
CID 101045026
(3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-7-tri(propan-2-yl)silyloxy-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-2-one
CID 67628553
5-tri(propan-2-yl)silyloxy-1,3-diazinan-2-one
CID 86703131
(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
(1S,3R,6R,7S,9R)-3,6-dimethyl-9-propan-2-yltricyclo[4.3.1.03,7]decane-2,5-dione
CID 10681215

Frequently Asked Questions

What is the IUPAC name of (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one?
The IUPAC name of (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one (CID 134959506) is (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one.
What is the SMILES notation for (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one?
The canonical SMILES for (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one is CC(C)[Si](OC1CCC23CC4(C)C(=O)C[C@]2(CC43)C1(C)C)(C(C)C)C(C)C.
What is the InChIKey of (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one?
The InChIKey is CRCPYWBQHSEPQZ-BZDRUPEQSA-N. The full InChI is InChI=1S/C24H42O2Si/c1-15(2)27(16(3)4,17(5)6)26-20-10-11-23-14-22(9)18(23)12-24(23,13-19(22)25)21(20,7)8/h15-18,20H,10-14H2,1-9H3/t18?,20?,22?,23?,24-/m1/s1.
What are the key properties of (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one?
(6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one has a molecular weight of 390.68 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,7,7-trimethyl-8-tri(propan-2-yl)silyloxytetracyclo[4.4.2.01,6.03,11]dodecan-4-one is sourced from PubChem (CID 134959506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).