[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate

C23H30O6 — CID 93063462

IUPAC[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate
SMILESCC1(C)CCC[C@]2(C)[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/CO)C=C1COC(=O)[C@@]12O
InChIInChI=1S/C23H30O6/c1-21(2)11-9-12-22(3)19(21)17(14-16-15-28-20(26)23(16,22)27)29-18(25)10-7-5-4-6-8-13-24/h4-8,10,14,17,19,24,27H,9,11-13,15H2,1-3H3/b5-4+,8-6+,10-7+/t17-,19+,22-,23+/m1/s1
InChIKeyRZHIXKSBFYAPPM-JTYGRDGOSA-N
MW402.49 g/mol
LogP2.62
Rot. Bonds5

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

[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate (PubChem CID 93063462) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate.

Molecular Properties

Compound Name[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate
PubChem CID93063462
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate
SMILESCC1(C)CCC[C@]2(C)[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/CO)C=C1COC(=O)[C@@]12O
InChIInChI=1S/C23H30O6/c1-21(2)11-9-12-22(3)19(21)17(14-16-15-28-20(26)23(16,22)27)29-18(25)10-7-5-4-6-8-13-24/h4-8,10,14,17,19,24,27H,9,11-13,15H2,1-3H3/b5-4+,8-6+,10-7+/t17-,19+,22-,23+/m1/s1
InChIKeyRZHIXKSBFYAPPM-JTYGRDGOSA-N
XLogP2.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate with MolForge

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Related Compounds

(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate
CID 75007145
[(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,6E)-8-oxoocta-2,4,6-trienoate
CID 169492419
[(5R,5aR,9aR,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
CID 51693294
[(5R,5aR,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6R,7R)-6,7-dihydroxyocta-2,4-dienoate
CID 38354324
[(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
[(5R,5aR,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6R,7S)-6,7-dihydroxyocta-2,4-dienoate
CID 38354328
(5R,5aS,9aS,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 38350228
(5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 23955806
(1,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 45359518
[(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
(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 38357600
[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (E)-but-2-enoate
CID 10568731

Frequently Asked Questions

What is the IUPAC name of [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate?
The IUPAC name of [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate (CID 93063462) is [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate.
What is the SMILES notation for [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate?
The canonical SMILES for [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate is CC1(C)CCC[C@]2(C)[C@H]1[C@H](OC(=O)/C=C/C=C/C=C/CO)C=C1COC(=O)[C@@]12O.
What is the InChIKey of [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate?
The InChIKey is RZHIXKSBFYAPPM-JTYGRDGOSA-N. The full InChI is InChI=1S/C23H30O6/c1-21(2)11-9-12-22(3)19(21)17(14-16-15-28-20(26)23(16,22)27)29-18(25)10-7-5-4-6-8-13-24/h4-8,10,14,17,19,24,27H,9,11-13,15H2,1-3H3/b5-4+,8-6+,10-7+/t17-,19+,22-,23+/m1/s1.
What are the key properties of [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate?
[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate has a molecular weight of 402.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate is sourced from PubChem (CID 93063462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).