(4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one

C17H26O4 — CID 11109174

IUPAC(4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCCOC1OC(=O)C2=C1[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3/t10-,11-,15?,17-/m0/s1
InChIKeyWWHZNPIYQAOPQX-QEGHWJJASA-N
MW294.39 g/mol
LogP2.80
Rot. Bonds2

About (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one

(4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one (PubChem CID 11109174) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one.

Molecular Properties

Compound Name(4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
PubChem CID11109174
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one
SMILESCCOC1OC(=O)C2=C1[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3/t10-,11-,15?,17-/m0/s1
InChIKeyWWHZNPIYQAOPQX-QEGHWJJASA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The IUPAC name of (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one (CID 11109174) is (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one.
What is the SMILES notation for (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The canonical SMILES for (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one is CCOC1OC(=O)C2=C1[C@@H](O)C[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
The InChIKey is WWHZNPIYQAOPQX-QEGHWJJASA-N. The full InChI is InChI=1S/C17H26O4/c1-5-20-15-12-10(18)9-11-16(2,3)7-6-8-17(11,4)13(12)14(19)21-15/h10-11,15,18H,5-9H2,1-4H3/t10-,11-,15?,17-/m0/s1.
What are the key properties of (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one?
(4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one has a molecular weight of 294.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,9aS)-3-ethoxy-4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one is sourced from PubChem (CID 11109174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).