(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one

C19H34O2Si — CID 53472949

IUPAC(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
SMILESCC1(C)C[C@@H]2CC(=O)CC/C=C\[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-18(2,3)22(6,7)21-17-16-11-9-8-10-15(20)12-14(16)13-19(17,4)5/h9,11,14,16-17H,8,10,12-13H2,1-7H3/b11-9-/t14-,16-,17+/m0/s1
InChIKeyKBQUMWFQTNENQY-MWZSJHEOSA-N
MW322.57 g/mol
LogP5.35
Rot. Bonds2

About (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one

(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one (PubChem CID 53472949) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one.

Molecular Properties

Compound Name(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
PubChem CID53472949
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
SMILESCC1(C)C[C@@H]2CC(=O)CC/C=C\[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-18(2,3)22(6,7)21-17-16-11-9-8-10-15(20)12-14(16)13-19(17,4)5/h9,11,14,16-17H,8,10,12-13H2,1-7H3/b11-9-/t14-,16-,17+/m0/s1
InChIKeyKBQUMWFQTNENQY-MWZSJHEOSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The IUPAC name of (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one (CID 53472949) is (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one.
What is the SMILES notation for (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The canonical SMILES for (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one is CC1(C)C[C@@H]2CC(=O)CC/C=C\[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
The InChIKey is KBQUMWFQTNENQY-MWZSJHEOSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-18(2,3)22(6,7)21-17-16-11-9-8-10-15(20)12-14(16)13-19(17,4)5/h9,11,14,16-17H,8,10,12-13H2,1-7H3/b11-9-/t14-,16-,17+/m0/s1.
What are the key properties of (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one?
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one has a molecular weight of 322.57 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one is sourced from PubChem (CID 53472949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).