(6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate

C20H28O4 — CID 6374435

IUPAC(6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1c2c(C)coc2CC2CCC(O)C(C)C21C
InChIInChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+
InChIKeyQSXNOUPYXMWUKT-IZZDOVSWSA-N
MW332.44 g/mol
LogP4.11
Rot. Bonds2

About (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate

(6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate (PubChem CID 6374435) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate
PubChem CID6374435
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1c2c(C)coc2CC2CCC(O)C(C)C21C
InChIInChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+
InChIKeyQSXNOUPYXMWUKT-IZZDOVSWSA-N
XLogP4.11
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate?
The IUPAC name of (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate (CID 6374435) is (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1c2c(C)coc2CC2CCC(O)C(C)C21C.
What is the InChIKey of (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate?
The InChIKey is QSXNOUPYXMWUKT-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+.
What are the key properties of (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate?
(6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6374435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).