[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate

C26H38O6 — CID 11213008

IUPAC[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCO[C@]1(C)C[C@@H]2OCC3=CC[C@](C)(C/C=C/C(C)(C)O)[C@@H](/C=C/OC(=O)C=C(C)C)[C@]32O1
InChIInChI=1S/C26H38O6/c1-18(2)15-22(27)30-14-10-20-24(5,12-8-11-23(3,4)28)13-9-19-17-31-21-16-25(6,29-7)32-26(19,20)21/h8-11,14-15,20-21,28H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t20-,21+,24+,25+,26-/m1/s1
InChIKeyBWRWTBCAJLYNGD-WLQATPCVSA-N
MW446.58 g/mol
LogP4.60
Rot. Bonds7

About [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 11213008) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID11213008
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
SMILESCO[C@]1(C)C[C@@H]2OCC3=CC[C@](C)(C/C=C/C(C)(C)O)[C@@H](/C=C/OC(=O)C=C(C)C)[C@]32O1
InChIInChI=1S/C26H38O6/c1-18(2)15-22(27)30-14-10-20-24(5,12-8-11-23(3,4)28)13-9-19-17-31-21-16-25(6,29-7)32-26(19,20)21/h8-11,14-15,20-21,28H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t20-,21+,24+,25+,26-/m1/s1
InChIKeyBWRWTBCAJLYNGD-WLQATPCVSA-N
XLogP4.60
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[(E)-2-[(3aS,8S,9R,9aS)-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydrofuro[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate
CID 23250491
[(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 46884912
2-[5-(acetyloxymethyl)-2-(4-acetyloxy-4-methylpent-2-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate
CID 85142476
(1S,4E,7S,8Z,10R,11R)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-10-(3-methylbut-2-enoyloxy)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carboxylic acid
CID 162824406
[(1S,2S,3E,5R,7E,11R)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 162897130
[(E)-2-[(1R,2R,3S,5S,6S)-6-(2-methoxypropan-2-yl)-1,5'-dimethyl-2',4-dioxospiro[bicyclo[3.3.1]nonane-3,3'-furan]-2-yl]ethenyl] 3-methylbut-2-enoate
CID 163022683
[(E)-2-[(1S,5S,7S,8S,9S,12S)-2-formyl-5-methoxy-5,9-dimethyl-12-propan-2-yl-4-oxatricyclo[7.3.1.03,7]tridec-2-en-8-yl]ethenyl] 3-methylbut-2-enoate
CID 10950055
2-[7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl 3-methylbut-2-enoate
CID 85217574
(2S,3aS,9aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57393070
(3aS)-2-methoxy-2-methyl-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 102129201
[(E)-2-[(1S,2S,7S)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
CID 162946239
[(1R,2R,3Z,5S,11S)-8-(hydroxymethyl)-5-[(E)-4-methoxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
CID 163064858

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate (CID 11213008) is [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is CO[C@]1(C)C[C@@H]2OCC3=CC[C@](C)(C/C=C/C(C)(C)O)[C@@H](/C=C/OC(=O)C=C(C)C)[C@]32O1.
What is the InChIKey of [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is BWRWTBCAJLYNGD-WLQATPCVSA-N. The full InChI is InChI=1S/C26H38O6/c1-18(2)15-22(27)30-14-10-20-24(5,12-8-11-23(3,4)28)13-9-19-17-31-21-16-25(6,29-7)32-26(19,20)21/h8-11,14-15,20-21,28H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t20-,21+,24+,25+,26-/m1/s1.
What are the key properties of [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 446.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 11213008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).