(3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one

C23H40O3Si — CID 11223098

IUPAC(3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1=C[C@@H]2[C@H]([C@@H]3C(=O)OC[C@H]13)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H40O3Si/c1-13(2)27(14(3)4,15(5)6)26-20-10-9-16(7)21-18(20)11-17(8)19-12-25-23(24)22(19)21/h11,13-16,18-22H,9-10,12H2,1-8H3/t16-,18-,19+,20-,21+,22+/m0/s1
InChIKeyYBAFKOXLWCIIAQ-MCAKUDAQSA-N
MW392.66 g/mol
LogP5.96
Rot. Bonds5

About (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one

(3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one (PubChem CID 11223098) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID11223098
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Name(3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCC1=C[C@@H]2[C@H]([C@@H]3C(=O)OC[C@H]13)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H40O3Si/c1-13(2)27(14(3)4,15(5)6)26-20-10-9-16(7)21-18(20)11-17(8)19-12-25-23(24)22(19)21/h11,13-16,18-22H,9-10,12H2,1-8H3/t16-,18-,19+,20-,21+,22+/m0/s1
InChIKeyYBAFKOXLWCIIAQ-MCAKUDAQSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one (CID 11223098) is (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one is CC1=C[C@@H]2[C@H]([C@@H]3C(=O)OC[C@H]13)[C@@H](C)CC[C@@H]2O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is YBAFKOXLWCIIAQ-MCAKUDAQSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-13(2)27(14(3)4,15(5)6)26-20-10-9-16(7)21-18(20)11-17(8)19-12-25-23(24)22(19)21/h11,13-16,18-22H,9-10,12H2,1-8H3/t16-,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one?
(3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one has a molecular weight of 392.66 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 11223098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).