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

C18H32O2Si — CID 10935758

IUPAC(4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
SMILESC=C1CCCC(=O)[C@H]2CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h14,16-17H,1,7-12H2,2-6H3/t14-,16?,17+/m1/s1
InChIKeyZXMPFPAXTUBDON-AQYZNVCMSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds2

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

(4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one (PubChem CID 10935758) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name(4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
PubChem CID10935758
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
SMILESC=C1CCCC(=O)[C@H]2CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h14,16-17H,1,7-12H2,2-6H3/t14-,16?,17+/m1/s1
InChIKeyZXMPFPAXTUBDON-AQYZNVCMSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
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 (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
The IUPAC name of (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one (CID 10935758) is (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one.
What is the SMILES notation for (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
The canonical SMILES for (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one is C=C1CCCC(=O)[C@H]2CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]12.
What is the InChIKey of (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
The InChIKey is ZXMPFPAXTUBDON-AQYZNVCMSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h14,16-17H,1,7-12H2,2-6H3/t14-,16?,17+/m1/s1.
What are the key properties of (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one?
(4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one is sourced from PubChem (CID 10935758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).