[(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate

C21H26O6 — CID 132520158

IUPAC[(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)O[C@H]1C=CC2=C[C@]3(O)OC(=O)C(CO)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O6/c1-4-5-6-7-18(23)26-17-9-8-14-10-21(25)16(11-20(14,3)13(17)2)15(12-22)19(24)27-21/h4-5,8-10,13,17,22,25H,6-7,11-12H2,1-3H3/b5-4+/t13-,17-,20+,21-/m0/s1
InChIKeyGDSMAUZWNNFZJH-KHJZGORMSA-N
MW374.43 g/mol
LogP2.33
Rot. Bonds5

About [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate

[(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate (PubChem CID 132520158) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate.

Molecular Properties

Compound Name[(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate
PubChem CID132520158
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate
SMILESC/C=C/CCC(=O)O[C@H]1C=CC2=C[C@]3(O)OC(=O)C(CO)=C3C[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O6/c1-4-5-6-7-18(23)26-17-9-8-14-10-21(25)16(11-20(14,3)13(17)2)15(12-22)19(24)27-21/h4-5,8-10,13,17,22,25H,6-7,11-12H2,1-3H3/b5-4+/t13-,17-,20+,21-/m0/s1
InChIKeyGDSMAUZWNNFZJH-KHJZGORMSA-N
XLogP2.33
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate?
The IUPAC name of [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate (CID 132520158) is [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate.
What is the SMILES notation for [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate?
The canonical SMILES for [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate is C/C=C/CCC(=O)O[C@H]1C=CC2=C[C@]3(O)OC(=O)C(CO)=C3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate?
The InChIKey is GDSMAUZWNNFZJH-KHJZGORMSA-N. The full InChI is InChI=1S/C21H26O6/c1-4-5-6-7-18(23)26-17-9-8-14-10-21(25)16(11-20(14,3)13(17)2)15(12-22)19(24)27-21/h4-5,8-10,13,17,22,25H,6-7,11-12H2,1-3H3/b5-4+/t13-,17-,20+,21-/m0/s1.
What are the key properties of [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate?
[(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate has a molecular weight of 374.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S,9aS)-9a-hydroxy-3-(hydroxymethyl)-4a,5-dimethyl-2-oxo-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl] (E)-hex-4-enoate is sourced from PubChem (CID 132520158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).