Ustusolate E

C21H26O6 — CID 44480472

IUPAC[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
SMILESC[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=O)(C)C
InChIInChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1
InChIKeyNTEIYTQTTHYBTI-BEFOBABASA-N
MW374.40 g/mol
LogP2.40
Rot. Bonds5

About Ustusolate E

Ustusolate E (PubChem CID 44480472) has the molecular formula C21H26O6 and a molecular weight of 374.40 g/mol. Its IUPAC name is [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate.

Molecular Properties

Compound NameUstusolate E
PubChem CID44480472
Molecular FormulaC21H26O6
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
SMILESC[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=O)(C)C
InChIInChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1
InChIKeyNTEIYTQTTHYBTI-BEFOBABASA-N
XLogP2.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity746

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Res-1149-2
CID 10407821
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate
CID 44715211
(2E,4E)-2,4-Hexadienoic acid (1-oxo-6,6,9abeta-trimethyl-9balpha-hydroxy-1,3,5,5aalpha,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan)-5beta-yl ester
CID 10570512
9,Ll-dihydroxy-6-oxodrim-7-ene
CID 23955806
Strobilactone B
CID 23928031
Cinnamosmolide
CID 12303262
[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 23983650
NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid
CID 75411912
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 71718837
(5R,5aS,9aS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-1,3,5,5a,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan-5-yl hexanoate
CID 90643506
Nanangenine B
CID 90643507
(2E,4E)-6-[[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl]oxy]-6-oxohexa-2,4-dienoic acid
CID 44480216

Frequently Asked Questions

What is the IUPAC name of Ustusolate E?
The IUPAC name of Ustusolate E (CID 44480472) is [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate.
What is the SMILES notation for Ustusolate E?
The canonical SMILES for Ustusolate E is C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@]2(C(=O)OC3)O)OC(=O)/C=C/C=C/C=O)(C)C.
What is the InChIKey of Ustusolate E?
The InChIKey is NTEIYTQTTHYBTI-BEFOBABASA-N. The full InChI is InChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1.
What are the key properties of Ustusolate E?
Ustusolate E has a molecular weight of 374.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ustusolate E is sourced from PubChem (CID 44480472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).