ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate

C18H28O4 — CID 10638549

IUPACethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C18H28O4/c1-5-21-15(20)18(4)13-6-10-17(3)12(8-11-22-17)16(13,2)9-7-14(18)19/h12-13H,5-11H2,1-4H3/t12-,13-,16-,17-,18-/m1/s1
InChIKeyWHGIDJGCPOBDCQ-ICTVWZTPSA-N
MW308.42 g/mol
LogP3.13
Rot. Bonds2

About ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate

ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate (PubChem CID 10638549) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate
PubChem CID10638549
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Nameethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12
InChIInChI=1S/C18H28O4/c1-5-21-15(20)18(4)13-6-10-17(3)12(8-11-22-17)16(13,2)9-7-14(18)19/h12-13H,5-11H2,1-4H3/t12-,13-,16-,17-,18-/m1/s1
InChIKeyWHGIDJGCPOBDCQ-ICTVWZTPSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate?
The IUPAC name of ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate (CID 10638549) is ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate.
What is the SMILES notation for ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate?
The canonical SMILES for ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate is CCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)[C@H]3CCO[C@]3(C)CC[C@@H]12.
What is the InChIKey of ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate?
The InChIKey is WHGIDJGCPOBDCQ-ICTVWZTPSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-21-15(20)18(4)13-6-10-17(3)12(8-11-22-17)16(13,2)9-7-14(18)19/h12-13H,5-11H2,1-4H3/t12-,13-,16-,17-,18-/m1/s1.
What are the key properties of ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate?
ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5aR,6R,9aS,9bR)-3a,6,9a-trimethyl-7-oxo-1,2,4,5,5a,8,9,9b-octahydrobenzo[e][1]benzofuran-6-carboxylate is sourced from PubChem (CID 10638549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).