(E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one

C19H18O4 — CID 71213140

IUPAC(E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one
SMILESCC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(CO)o3)ccc2O1
InChIInChI=1S/C19H18O4/c1-19(2)10-9-14-11-13(3-8-18(14)23-19)17(21)7-6-15-4-5-16(12-20)22-15/h3-11,20H,12H2,1-2H3/b7-6+
InChIKeyMPVJSYKVGHMZMY-VOTSOKGWSA-N
MW310.35 g/mol
LogP3.85
Rot. Bonds4

About (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one

(E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one (PubChem CID 71213140) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one
PubChem CID71213140
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one
SMILESCC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(CO)o3)ccc2O1
InChIInChI=1S/C19H18O4/c1-19(2)10-9-14-11-13(3-8-18(14)23-19)17(21)7-6-15-4-5-16(12-20)22-15/h3-11,20H,12H2,1-2H3/b7-6+
InChIKeyMPVJSYKVGHMZMY-VOTSOKGWSA-N
XLogP3.85
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 86266
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(R)-Bitalin A
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4-Hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
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5-[(4-Sec-butylphenoxy)methyl]-2-furoic acid
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Licoagrochalcone B
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Licoagrochalcone D
CID 5318991
Flavanole base + 2O, 2Prenyl
CID 78190875
3,7-Bis(2-hydroxyethyl)icaritin
CID 25058047
2-methoxy-5-[(Z)-2-(7-methoxy-1-benzofuran-5-yl)ethenyl]phenol
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Xanthokeismins B
CID 24970765

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one (CID 71213140) is (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one is CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(CO)o3)ccc2O1.
What is the InChIKey of (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is MPVJSYKVGHMZMY-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18O4/c1-19(2)10-9-14-11-13(3-8-18(14)23-19)17(21)7-6-15-4-5-16(12-20)22-15/h3-11,20H,12H2,1-2H3/b7-6+.
What are the key properties of (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one?
(E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 310.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 71213140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).