(E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid

C19H14O5 — CID 155532397

IUPAC(E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid
SMILESO=C(O)/C=C/C=C1\[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2
InChIInChI=1S/C19H14O5/c20-14-10-11-19(13(14)6-3-9-17(21)22)23-15-7-1-4-12-5-2-8-16(24-19)18(12)15/h1-11,14,20H,(H,21,22)/b9-3+,13-6+/t14-/m0/s1
InChIKeySURWZKAHNYUGSO-QZRKZLGHSA-N
MW322.32 g/mol
LogP2.81
Rot. Bonds2

About (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid

(E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid (PubChem CID 155532397) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid.

Molecular Properties

Compound Name(E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid
PubChem CID155532397
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name(E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid
SMILESO=C(O)/C=C/C=C1\[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2
InChIInChI=1S/C19H14O5/c20-14-10-11-19(13(14)6-3-9-17(21)22)23-15-7-1-4-12-5-2-8-16(24-19)18(12)15/h1-11,14,20H,(H,21,22)/b9-3+,13-6+/t14-/m0/s1
InChIKeySURWZKAHNYUGSO-QZRKZLGHSA-N
XLogP2.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid?
The IUPAC name of (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid (CID 155532397) is (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid.
What is the SMILES notation for (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid?
The canonical SMILES for (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid is O=C(O)/C=C/C=C1\[C@@H](O)C=CC12Oc1cccc3cccc(c13)O2.
What is the InChIKey of (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid?
The InChIKey is SURWZKAHNYUGSO-QZRKZLGHSA-N. The full InChI is InChI=1S/C19H14O5/c20-14-10-11-19(13(14)6-3-9-17(21)22)23-15-7-1-4-12-5-2-8-16(24-19)18(12)15/h1-11,14,20H,(H,21,22)/b9-3+,13-6+/t14-/m0/s1.
What are the key properties of (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid?
(E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclopent-3-ene]-1'-ylidene]but-2-enoic acid is sourced from PubChem (CID 155532397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).