[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate

C20H26O4 — CID 163000807

IUPAC[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,16,18,21H,7-8H2,1-5H3/t13-,16+,18+,20+/m0/s1
InChIKeyRUTBRDYVITUIHO-QRXJHHFZSA-N
MW330.42 g/mol
LogP4.55
Rot. Bonds2

About [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate

[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate (PubChem CID 163000807) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
PubChem CID163000807
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@H](C)[C@]21C
InChIInChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,16,18,21H,7-8H2,1-5H3/t13-,16+,18+,20+/m0/s1
InChIKeyRUTBRDYVITUIHO-QRXJHHFZSA-N
XLogP4.55
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The IUPAC name of [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate (CID 163000807) is [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1c2c(C)coc2[C@H](O)C2=CCC[C@H](C)[C@]21C.
What is the InChIKey of [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
The InChIKey is RUTBRDYVITUIHO-QRXJHHFZSA-N. The full InChI is InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,16,18,21H,7-8H2,1-5H3/t13-,16+,18+,20+/m0/s1.
What are the key properties of [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate?
[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate has a molecular weight of 330.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163000807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).