(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

C18H30O3Si — CID 10860254

IUPAC(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@H]1[C@@H]2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=C[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C18H30O3Si/c1-11-13-7-9-18(3)10-8-14(21-22(4,5)6)12(2)15(18)16(13)20-17(11)19/h8,10-16H,7,9H2,1-6H3/t11-,12+,13-,14-,15+,16+,18-/m0/s1
InChIKeyKFUPNXHMEQEXRA-NPPSCGBJSA-N
MW322.52 g/mol
LogP4.01
Rot. Bonds2

About (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one

(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (PubChem CID 10860254) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
PubChem CID10860254
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@H]1[C@@H]2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=C[C@@H]1O[Si](C)(C)C
InChIInChI=1S/C18H30O3Si/c1-11-13-7-9-18(3)10-8-14(21-22(4,5)6)12(2)15(18)16(13)20-17(11)19/h8,10-16H,7,9H2,1-6H3/t11-,12+,13-,14-,15+,16+,18-/m0/s1
InChIKeyKFUPNXHMEQEXRA-NPPSCGBJSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.01
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'}

Analyze (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one (CID 10860254) is (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is C[C@H]1[C@@H]2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=C[C@@H]1O[Si](C)(C)C.
What is the InChIKey of (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is KFUPNXHMEQEXRA-NPPSCGBJSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-11-13-7-9-18(3)10-8-14(21-22(4,5)6)12(2)15(18)16(13)20-17(11)19/h8,10-16H,7,9H2,1-6H3/t11-,12+,13-,14-,15+,16+,18-/m0/s1.
What are the key properties of (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one?
(3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 322.52 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,8S,9S,9aS,9bR)-3,5a,9-trimethyl-8-trimethylsilyloxy-3,3a,4,5,8,9,9a,9b-octahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 10860254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).