(E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid

C15H20O5 — CID 38354733

IUPAC(E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid
SMILESCC(C)[C@H]1CCC2=C(C(=O)OC2)[C@H]1/C=C(\CO)C(=O)O
InChIInChI=1S/C15H20O5/c1-8(2)11-4-3-9-7-20-15(19)13(9)12(11)5-10(6-16)14(17)18/h5,8,11-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/b10-5+/t11-,12+/m1/s1
InChIKeyYWASZTJGPFRWMW-SRXIBPRUSA-N
MW280.32 g/mol
LogP1.53
Rot. Bonds4

About (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid

(E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid (PubChem CID 38354733) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid
PubChem CID38354733
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid
SMILESCC(C)[C@H]1CCC2=C(C(=O)OC2)[C@H]1/C=C(\CO)C(=O)O
InChIInChI=1S/C15H20O5/c1-8(2)11-4-3-9-7-20-15(19)13(9)12(11)5-10(6-16)14(17)18/h5,8,11-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/b10-5+/t11-,12+/m1/s1
InChIKeyYWASZTJGPFRWMW-SRXIBPRUSA-N
XLogP1.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid (CID 38354733) is (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid is CC(C)[C@H]1CCC2=C(C(=O)OC2)[C@H]1/C=C(\CO)C(=O)O.
What is the InChIKey of (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid?
The InChIKey is YWASZTJGPFRWMW-SRXIBPRUSA-N. The full InChI is InChI=1S/C15H20O5/c1-8(2)11-4-3-9-7-20-15(19)13(9)12(11)5-10(6-16)14(17)18/h5,8,11-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/b10-5+/t11-,12+/m1/s1.
What are the key properties of (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid?
(E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(hydroxymethyl)-3-[(4R,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid is sourced from PubChem (CID 38354733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).