(1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one

C27H44O2Si — CID 158310932

IUPAC(1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)C2=C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H44O2Si/c1-15-12-19-17(3)18(4)23(29-30(10,11)25(5,6)7)21-22-20(26(22,8)9)13-16(2)27(19,14-15)24(21)28/h12,14,16-18,20-23H,13H2,1-11H3/t16-,17-,18-,20-,21-,22-,23-,27-/m1/s1
InChIKeyLDXVTYWGBBCMJD-WLSBZSHXSA-N
MW428.73 g/mol
LogP7.03
Rot. Bonds2

About (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one

(1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one (PubChem CID 158310932) has the molecular formula C27H44O2Si and a molecular weight of 428.73 g/mol. Its IUPAC name is (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one.

Molecular Properties

Compound Name(1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one
PubChem CID158310932
Molecular FormulaC27H44O2Si
Molecular Weight428.73 g/mol
Exact Mass428.31
IUPAC Name(1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)C2=C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C27H44O2Si/c1-15-12-19-17(3)18(4)23(29-30(10,11)25(5,6)7)21-22-20(26(22,8)9)13-16(2)27(19,14-15)24(21)28/h12,14,16-18,20-23H,13H2,1-11H3/t16-,17-,18-,20-,21-,22-,23-,27-/m1/s1
InChIKeyLDXVTYWGBBCMJD-WLSBZSHXSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one?
The IUPAC name of (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one (CID 158310932) is (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one.
What is the SMILES notation for (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one?
The canonical SMILES for (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one is CC1=C[C@]23C(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](C)C2=C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one?
The InChIKey is LDXVTYWGBBCMJD-WLSBZSHXSA-N. The full InChI is InChI=1S/C27H44O2Si/c1-15-12-19-17(3)18(4)23(29-30(10,11)25(5,6)7)21-22-20(26(22,8)9)13-16(2)27(19,14-15)24(21)28/h12,14,16-18,20-23H,13H2,1-11H3/t16-,17-,18-,20-,21-,22-,23-,27-/m1/s1.
What are the key properties of (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one?
(1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one has a molecular weight of 428.73 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R,8R,9R,10R,12R,14R)-8-[tert-butyl(dimethyl)silyl]oxy-3,6,7,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,4-dien-15-one is sourced from PubChem (CID 158310932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).