(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one

C26H30O5 — CID 5315897

IUPAC(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C1C(C(C)C)CCC(C)(O)C1O2
InChIInChI=1S/C26H30O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,17,21,25,28-29H,12-13H2,1-4H3/b11-10+
InChIKeyQNFHIVKGSJTPDD-ZHACJKMWSA-N
MW422.52 g/mol
LogP4.96
Rot. Bonds5

About (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one

(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one (PubChem CID 5315897) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one
PubChem CID5315897
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C1C(C(C)C)CCC(C)(O)C1O2
InChIInChI=1S/C26H30O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,17,21,25,28-29H,12-13H2,1-4H3/b11-10+
InChIKeyQNFHIVKGSJTPDD-ZHACJKMWSA-N
XLogP4.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
CID 163193742
1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 74941365
1-[(2S,3R)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982166
1-[(2R,3S)-2-(3,5-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 162982165
(E)-1-[(2S,3S)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 101472268
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-1-[(1aR,7bR)-7-hydroxy-5-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163103545
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
CID 42607597
(E)-1-[(1R,5S)-10-hydroxy-1,6,6-trimethyl-7,16-dioxatetracyclo[10.3.1.05,14.08,13]hexadeca-8,10,12-trien-9-yl]-3-phenylprop-2-en-1-one
CID 102294975
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl]prop-2-en-1-one
CID 74819238

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one (CID 5315897) is (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C1C(C(C)C)CCC(C)(O)C1O2.
What is the InChIKey of (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one?
The InChIKey is QNFHIVKGSJTPDD-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H30O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,17,21,25,28-29H,12-13H2,1-4H3/b11-10+.
What are the key properties of (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one?
(E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one has a molecular weight of 422.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,6-dihydroxy-1-methoxy-6-methyl-9-propan-2-yl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-4-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 5315897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).