(3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one

C24H48O3Si2 — CID 10939122

IUPAC(3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)C[C@@H]12
InChIInChI=1S/C24H48O3Si2/c1-22(2,3)28(8,9)26-20-15-16-24(7)19(20)17-18(25)13-12-14-21(24)27-29(10,11)23(4,5)6/h19-21H,12-17H2,1-11H3/t19-,20-,21-,24-/m0/s1
InChIKeyXCJKXKHVWZUFER-CIEVZJJWSA-N
MW440.82 g/mol
LogP7.33
Rot. Bonds4

About (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one

(3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one (PubChem CID 10939122) has the molecular formula C24H48O3Si2 and a molecular weight of 440.82 g/mol. Its IUPAC name is (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one.

Molecular Properties

Compound Name(3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one
PubChem CID10939122
Molecular FormulaC24H48O3Si2
Molecular Weight440.82 g/mol
Exact Mass440.31
IUPAC Name(3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)C[C@@H]12
InChIInChI=1S/C24H48O3Si2/c1-22(2,3)28(8,9)26-20-15-16-24(7)19(20)17-18(25)13-12-14-21(24)27-29(10,11)23(4,5)6/h19-21H,12-17H2,1-11H3/t19-,20-,21-,24-/m0/s1
InChIKeyXCJKXKHVWZUFER-CIEVZJJWSA-N
XLogP7.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one?
The IUPAC name of (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one (CID 10939122) is (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one.
What is the SMILES notation for (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one?
The canonical SMILES for (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)C[C@@H]12.
What is the InChIKey of (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one?
The InChIKey is XCJKXKHVWZUFER-CIEVZJJWSA-N. The full InChI is InChI=1S/C24H48O3Si2/c1-22(2,3)28(8,9)26-20-15-16-24(7)19(20)17-18(25)13-12-14-21(24)27-29(10,11)23(4,5)6/h19-21H,12-17H2,1-11H3/t19-,20-,21-,24-/m0/s1.
What are the key properties of (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one?
(3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one has a molecular weight of 440.82 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9S,9aS)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-9a-methyl-2,3,3a,4,6,7,8,9-octahydro-1H-cyclopenta[8]annulen-5-one is sourced from PubChem (CID 10939122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).