(7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one

C27H40O2Si — CID 102155170

IUPAC(7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one
SMILESC[C@H]1C(=O)C[C@@H]2C(=C3c4cc(O[Si](C)(C)C(C)(C)C)ccc4C[C@H]31)CCCC2(C)C
InChIInChI=1S/C27H40O2Si/c1-17-21-14-18-11-12-19(29-30(7,8)26(2,3)4)15-22(18)25(21)20-10-9-13-27(5,6)23(20)16-24(17)28/h11-12,15,17,21,23H,9-10,13-14,16H2,1-8H3/t17-,21+,23-/m1/s1
InChIKeyCPEOXAJLHLIBBI-FRGLQRNOSA-N
MW424.70 g/mol
LogP7.43
Rot. Bonds2

About (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one

(7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one (PubChem CID 102155170) has the molecular formula C27H40O2Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one.

Molecular Properties

Compound Name(7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one
PubChem CID102155170
Molecular FormulaC27H40O2Si
Molecular Weight424.70 g/mol
Exact Mass424.28
IUPAC Name(7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one
SMILESC[C@H]1C(=O)C[C@@H]2C(=C3c4cc(O[Si](C)(C)C(C)(C)C)ccc4C[C@H]31)CCCC2(C)C
InChIInChI=1S/C27H40O2Si/c1-17-21-14-18-11-12-19(29-30(7,8)26(2,3)4)15-22(18)25(21)20-10-9-13-27(5,6)23(20)16-24(17)28/h11-12,15,17,21,23H,9-10,13-14,16H2,1-8H3/t17-,21+,23-/m1/s1
InChIKeyCPEOXAJLHLIBBI-FRGLQRNOSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.70
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one?
The IUPAC name of (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one (CID 102155170) is (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one.
What is the SMILES notation for (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one?
The canonical SMILES for (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one is C[C@H]1C(=O)C[C@@H]2C(=C3c4cc(O[Si](C)(C)C(C)(C)C)ccc4C[C@H]31)CCCC2(C)C.
What is the InChIKey of (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one?
The InChIKey is CPEOXAJLHLIBBI-FRGLQRNOSA-N. The full InChI is InChI=1S/C27H40O2Si/c1-17-21-14-18-11-12-19(29-30(7,8)26(2,3)4)15-22(18)25(21)20-10-9-13-27(5,6)23(20)16-24(17)28/h11-12,15,17,21,23H,9-10,13-14,16H2,1-8H3/t17-,21+,23-/m1/s1.
What are the key properties of (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one?
(7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one has a molecular weight of 424.70 g/mol, XLogP of 7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R,11S)-16-[tert-butyl(dimethyl)silyl]oxy-6,6,10-trimethyltetracyclo[9.7.0.02,7.013,18]octadeca-1,13(18),14,16-tetraen-9-one is sourced from PubChem (CID 102155170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).