(3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one

C24H32O2Si — CID 135061734

IUPAC(3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(C3CCCCC3)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C24H32O2Si/c1-18(27(2,3)21-12-8-5-9-13-21)22-17-26-24(19-10-6-4-7-11-19)15-14-20(25)16-23(22)24/h5,8-9,12-15,19,22-23H,1,4,6-7,10-11,16-17H2,2-3H3/t22-,23+,24-/m0/s1
InChIKeyYZFCRJWRQQVLJB-VXNXHJTFSA-N
MW380.60 g/mol
LogP4.81
Rot. Bonds4

About (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one

(3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one (PubChem CID 135061734) has the molecular formula C24H32O2Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
PubChem CID135061734
Molecular FormulaC24H32O2Si
Molecular Weight380.60 g/mol
Exact Mass380.22
IUPAC Name(3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one
SMILESC=C([C@@H]1CO[C@]2(C3CCCCC3)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1
InChIInChI=1S/C24H32O2Si/c1-18(27(2,3)21-12-8-5-9-13-21)22-17-26-24(19-10-6-4-7-11-19)15-14-20(25)16-23(22)24/h5,8-9,12-15,19,22-23H,1,4,6-7,10-11,16-17H2,2-3H3/t22-,23+,24-/m0/s1
InChIKeyYZFCRJWRQQVLJB-VXNXHJTFSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The IUPAC name of (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one (CID 135061734) is (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one.
What is the SMILES notation for (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The canonical SMILES for (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one is C=C([C@@H]1CO[C@]2(C3CCCCC3)C=CC(=O)C[C@H]12)[Si](C)(C)c1ccccc1.
What is the InChIKey of (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
The InChIKey is YZFCRJWRQQVLJB-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H32O2Si/c1-18(27(2,3)21-12-8-5-9-13-21)22-17-26-24(19-10-6-4-7-11-19)15-14-20(25)16-23(22)24/h5,8-9,12-15,19,22-23H,1,4,6-7,10-11,16-17H2,2-3H3/t22-,23+,24-/m0/s1.
What are the key properties of (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one?
(3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one has a molecular weight of 380.60 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-7a-cyclohexyl-3-[1-[dimethyl(phenyl)silyl]ethenyl]-2,3,3a,4-tetrahydro-1-benzofuran-5-one is sourced from PubChem (CID 135061734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).