(E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid

C27H32O12 — CID 102338363

IUPAC(E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCC(CCOc1c(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occc12)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C27H32O12/c1-13(16-11-20(29)27(2,3)39-16)6-8-36-25-14(4-5-21(30)31)18(10-17-15(25)7-9-35-17)37-26-24(34)23(33)22(32)19(12-28)38-26/h4-5,7,9-11,13,19,22-24,26,28,32-34H,6,8,12H2,1-3H3,(H,30,31)/b5-4+/t13?,19-,22-,23+,24-,26-/m1/s1
InChIKeyCFMQRYYELFRXIO-HDLNTXBBSA-N
MW548.54 g/mol
LogP1.38
Rot. Bonds10

About (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 102338363) has the molecular formula C27H32O12 and a molecular weight of 548.54 g/mol. Its IUPAC name is (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID102338363
Molecular FormulaC27H32O12
Molecular Weight548.54 g/mol
Exact Mass548.19
IUPAC Name(E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCC(CCOc1c(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occc12)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C27H32O12/c1-13(16-11-20(29)27(2,3)39-16)6-8-36-25-14(4-5-21(30)31)18(10-17-15(25)7-9-35-17)37-26-24(34)23(33)22(32)19(12-28)38-26/h4-5,7,9-11,13,19,22-24,26,28,32-34H,6,8,12H2,1-3H3,(H,30,31)/b5-4+/t13?,19-,22-,23+,24-,26-/m1/s1
InChIKeyCFMQRYYELFRXIO-HDLNTXBBSA-N
XLogP1.38
TPSA185.35 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid (CID 102338363) is (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid is CC(CCOc1c(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occc12)C1=CC(=O)C(C)(C)O1.
What is the InChIKey of (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is CFMQRYYELFRXIO-HDLNTXBBSA-N. The full InChI is InChI=1S/C27H32O12/c1-13(16-11-20(29)27(2,3)39-16)6-8-36-25-14(4-5-21(30)31)18(10-17-15(25)7-9-35-17)37-26-24(34)23(33)22(32)19(12-28)38-26/h4-5,7,9-11,13,19,22-24,26,28,32-34H,6,8,12H2,1-3H3,(H,30,31)/b5-4+/t13?,19-,22-,23+,24-,26-/m1/s1.
What are the key properties of (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 548.54 g/mol, XLogP of 1.38, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 102338363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).