(3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde

C22H38O4Si — CID 16733199

IUPAC(3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3COC(=O)[C@@]32C)[C@]1(C)C=O
InChIInChI=1S/C22H38O4Si/c1-7-27(8-2,9-3)26-18-12-13-21(5)17(20(18,4)15-23)11-10-16-14-25-19(24)22(16,21)6/h15-18H,7-14H2,1-6H3/t16-,17-,18-,20-,21-,22+/m0/s1
InChIKeyNXAKLCCMXHAYAP-XHQZWYKSSA-N
MW394.63 g/mol
LogP4.97
Rot. Bonds6

About (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde

(3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde (PubChem CID 16733199) has the molecular formula C22H38O4Si and a molecular weight of 394.63 g/mol. Its IUPAC name is (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde
PubChem CID16733199
Molecular FormulaC22H38O4Si
Molecular Weight394.63 g/mol
Exact Mass394.25
IUPAC Name(3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3COC(=O)[C@@]32C)[C@]1(C)C=O
InChIInChI=1S/C22H38O4Si/c1-7-27(8-2,9-3)26-18-12-13-21(5)17(20(18,4)15-23)11-10-16-14-25-19(24)22(16,21)6/h15-18H,7-14H2,1-6H3/t16-,17-,18-,20-,21-,22+/m0/s1
InChIKeyNXAKLCCMXHAYAP-XHQZWYKSSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde?
The IUPAC name of (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde (CID 16733199) is (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde.
What is the SMILES notation for (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde?
The canonical SMILES for (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde is CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3COC(=O)[C@@]32C)[C@]1(C)C=O.
What is the InChIKey of (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde?
The InChIKey is NXAKLCCMXHAYAP-XHQZWYKSSA-N. The full InChI is InChI=1S/C22H38O4Si/c1-7-27(8-2,9-3)26-18-12-13-21(5)17(20(18,4)15-23)11-10-16-14-25-19(24)22(16,21)6/h15-18H,7-14H2,1-6H3/t16-,17-,18-,20-,21-,22+/m0/s1.
What are the key properties of (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde?
(3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde has a molecular weight of 394.63 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6S,7S,9aS,9bS)-6,9a,9b-trimethyl-1-oxo-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-6-carbaldehyde is sourced from PubChem (CID 16733199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).