(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

C17H30O2Si — CID 25104915

IUPAC(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H30O2Si/c1-12-13-8-9-15(17(13,5)11-10-14(12)18)19-20(6,7)16(2,3)4/h13,15H,1,8-11H2,2-7H3/t13-,15-,17-/m0/s1
InChIKeyBGQNSHSNNPMQRS-QRTARXTBSA-N
MW294.51 g/mol
LogP4.71
Rot. Bonds2

About (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one

(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (PubChem CID 25104915) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.

Molecular Properties

Compound Name(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
PubChem CID25104915
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one
SMILESC=C1C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C17H30O2Si/c1-12-13-8-9-15(17(13,5)11-10-14(12)18)19-20(6,7)16(2,3)4/h13,15H,1,8-11H2,2-7H3/t13-,15-,17-/m0/s1
InChIKeyBGQNSHSNNPMQRS-QRTARXTBSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The IUPAC name of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one (CID 25104915) is (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one.
What is the SMILES notation for (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The canonical SMILES for (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is C=C1C(=O)CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
The InChIKey is BGQNSHSNNPMQRS-QRTARXTBSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-12-13-8-9-15(17(13,5)11-10-14(12)18)19-20(6,7)16(2,3)4/h13,15H,1,8-11H2,2-7H3/t13-,15-,17-/m0/s1.
What are the key properties of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one?
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one has a molecular weight of 294.51 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-4-methylidene-1,2,3,3a,6,7-hexahydroinden-5-one is sourced from PubChem (CID 25104915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).