[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate

C28H42O5 — CID 101447109

IUPAC[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@](O)(C[C@H](C)CC)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C28H42O5/c1-7-9-10-11-12-14-23(29)33-22-17-21-19-32-27(30,18-20(3)8-2)28(21,31)26(6)16-13-15-25(4,5)24(22)26/h7,9-12,14,17,20,22,24,30-31H,8,13,15-16,18-19H2,1-6H3/b9-7+,11-10+,14-12+/t20-,22-,24+,26+,27-,28-/m1/s1
InChIKeyLRIYHFVKZZJNCG-WMXPYUDRSA-N
MW458.64 g/mol
LogP5.25
Rot. Bonds7

About [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate

[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate (PubChem CID 101447109) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate.

Molecular Properties

Compound Name[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate
PubChem CID101447109
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@](O)(C[C@H](C)CC)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C28H42O5/c1-7-9-10-11-12-14-23(29)33-22-17-21-19-32-27(30,18-20(3)8-2)28(21,31)26(6)16-13-15-25(4,5)24(22)26/h7,9-12,14,17,20,22,24,30-31H,8,13,15-16,18-19H2,1-6H3/b9-7+,11-10+,14-12+/t20-,22-,24+,26+,27-,28-/m1/s1
InChIKeyLRIYHFVKZZJNCG-WMXPYUDRSA-N
XLogP5.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
The IUPAC name of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate (CID 101447109) is [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate.
What is the SMILES notation for [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
The canonical SMILES for [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate is C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2CO[C@](O)(C[C@H](C)CC)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
The InChIKey is LRIYHFVKZZJNCG-WMXPYUDRSA-N. The full InChI is InChI=1S/C28H42O5/c1-7-9-10-11-12-14-23(29)33-22-17-21-19-32-27(30,18-20(3)8-2)28(21,31)26(6)16-13-15-25(4,5)24(22)26/h7,9-12,14,17,20,22,24,30-31H,8,13,15-16,18-19H2,1-6H3/b9-7+,11-10+,14-12+/t20-,22-,24+,26+,27-,28-/m1/s1.
What are the key properties of [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate has a molecular weight of 458.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate is sourced from PubChem (CID 101447109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).