ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide

C27H35IO5 — CID 143058470

IUPACethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide
SMILESCC.CC(C)=CCCC(C)(O)C1Cc2c(O)cccc2O1.O=C(I)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H22O3.C9H7IO2.C2H6/c1-11(2)6-5-9-16(3,18)15-10-12-13(17)7-4-8-14(12)19-15;10-9(12)6-3-7-1-4-8(11)5-2-7;1-2/h4,6-8,15,17-18H,5,9-10H2,1-3H3;1-6,11H;1-2H3/b;6-3+;
InChIKeyHNVMXGYZHSSBIQ-IYVXQRGSSA-N
MW566.48 g/mol
LogP6.59
Rot. Bonds6

About ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide

ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide (PubChem CID 143058470) has the molecular formula C27H35IO5 and a molecular weight of 566.48 g/mol. Its IUPAC name is ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide.

Molecular Properties

Compound Nameethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide
PubChem CID143058470
Molecular FormulaC27H35IO5
Molecular Weight566.48 g/mol
Exact Mass566.15
IUPAC Nameethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide
SMILESCC.CC(C)=CCCC(C)(O)C1Cc2c(O)cccc2O1.O=C(I)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H22O3.C9H7IO2.C2H6/c1-11(2)6-5-9-16(3,18)15-10-12-13(17)7-4-8-14(12)19-15;10-9(12)6-3-7-1-4-8(11)5-2-7;1-2/h4,6-8,15,17-18H,5,9-10H2,1-3H3;1-6,11H;1-2H3/b;6-3+;
InChIKeyHNVMXGYZHSSBIQ-IYVXQRGSSA-N
XLogP6.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.48
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 85216379
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 69473521
2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 10383781
(2R)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 26183469
1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(4-methylpent-3-enyl)phenyl]prop-2-en-1-one
CID 162928502
7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 139588181
3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
CID 162885380
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
1-[(2S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 162886745
1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 85435243
1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one
CID 163067027
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 104709113

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide?
The IUPAC name of ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide (CID 143058470) is ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide.
What is the SMILES notation for ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide?
The canonical SMILES for ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide is CC.CC(C)=CCCC(C)(O)C1Cc2c(O)cccc2O1.O=C(I)/C=C/c1ccc(O)cc1.
What is the InChIKey of ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide?
The InChIKey is HNVMXGYZHSSBIQ-IYVXQRGSSA-N. The full InChI is InChI=1S/C16H22O3.C9H7IO2.C2H6/c1-11(2)6-5-9-16(3,18)15-10-12-13(17)7-4-8-14(12)19-15;10-9(12)6-3-7-1-4-8(11)5-2-7;1-2/h4,6-8,15,17-18H,5,9-10H2,1-3H3;1-6,11H;1-2H3/b;6-3+;.
What are the key properties of ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide?
ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide has a molecular weight of 566.48 g/mol, XLogP of 6.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-hydroxy-6-methylhept-5-en-2-yl)-2,3-dihydro-1-benzofuran-4-ol;(E)-3-(4-hydroxyphenyl)prop-2-enoyl iodide is sourced from PubChem (CID 143058470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).