(E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C25H28O7 — CID 24970765

IUPAC(E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(O)/C=C/CC(C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2[C@@H]1O
InChIInChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25?/m0/s1
InChIKeySWONFSQDRVSFHS-VIUSQTLFSA-N
MW440.49 g/mol
LogP3.26
Rot. Bonds7

About (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 24970765) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID24970765
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name(E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCC(C)(O)/C=C/CC(C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2[C@@H]1O
InChIInChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25?/m0/s1
InChIKeySWONFSQDRVSFHS-VIUSQTLFSA-N
XLogP3.26
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 24970765) is (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)(O)/C=C/CC(C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c(O)c2[C@@H]1O.
What is the InChIKey of (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is SWONFSQDRVSFHS-VIUSQTLFSA-N. The full InChI is InChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25?/m0/s1.
What are the key properties of (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 440.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24970765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).