(E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid

C26H26O3 — CID 135338672

IUPAC(E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C2\C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]32)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H26O3/c27-20-11-9-18(10-12-20)26(17-7-4-16(5-8-17)6-13-25(28)29)24-15-19-14-23(24)22-3-1-2-21(19)22/h4-13,19,21-23,27H,1-3,14-15H2,(H,28,29)/b13-6+,26-24-/t19-,21+,22+,23-/m1/s1
InChIKeyKOWXHVMLIVHEKU-QGTHWDHRSA-N
MW386.49 g/mol
LogP5.75
Rot. Bonds4

About (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid (PubChem CID 135338672) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid
PubChem CID135338672
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name(E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(/C(=C2\C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]32)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H26O3/c27-20-11-9-18(10-12-20)26(17-7-4-16(5-8-17)6-13-25(28)29)24-15-19-14-23(24)22-3-1-2-21(19)22/h4-13,19,21-23,27H,1-3,14-15H2,(H,28,29)/b13-6+,26-24-/t19-,21+,22+,23-/m1/s1
InChIKeyKOWXHVMLIVHEKU-QGTHWDHRSA-N
XLogP5.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid (CID 135338672) is (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(/C(=C2\C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]32)c2ccc(O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid?
The InChIKey is KOWXHVMLIVHEKU-QGTHWDHRSA-N. The full InChI is InChI=1S/C26H26O3/c27-20-11-9-18(10-12-20)26(17-7-4-16(5-8-17)6-13-25(28)29)24-15-19-14-23(24)22-3-1-2-21(19)22/h4-13,19,21-23,27H,1-3,14-15H2,(H,28,29)/b13-6+,26-24-/t19-,21+,22+,23-/m1/s1.
What are the key properties of (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid has a molecular weight of 386.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-(4-hydroxyphenyl)-[(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanylidene]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135338672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).