(1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid

C23H24O2 — CID 72710726

IUPAC(1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid
SMILESO=C(O)[C@@H]1C2C[C@H]3[C@H](C/C=C/C=C/c4ccccc4)[C@H]4[C@@H]1C=C[C@H]2[C@@H]34
InChIInChI=1S/C23H24O2/c24-23(25)22-17-12-11-16-19(22)13-18-15(20(17)21(16)18)10-6-2-5-9-14-7-3-1-4-8-14/h1-9,11-12,15-22H,10,13H2,(H,24,25)/b6-2+,9-5+/t15-,16+,17-,18-,19?,20-,21-,22-/m0/s1
InChIKeyHBOLNRUBYUUVLM-HIMBMMDTSA-N
MW332.44 g/mol
LogP4.66
Rot. Bonds5

About (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid

(1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid (PubChem CID 72710726) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid
PubChem CID72710726
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name(1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid
SMILESO=C(O)[C@@H]1C2C[C@H]3[C@H](C/C=C/C=C/c4ccccc4)[C@H]4[C@@H]1C=C[C@H]2[C@@H]34
InChIInChI=1S/C23H24O2/c24-23(25)22-17-12-11-16-19(22)13-18-15(20(17)21(16)18)10-6-2-5-9-14-7-3-1-4-8-14/h1-9,11-12,15-22H,10,13H2,(H,24,25)/b6-2+,9-5+/t15-,16+,17-,18-,19?,20-,21-,22-/m0/s1
InChIKeyHBOLNRUBYUUVLM-HIMBMMDTSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid (CID 72710726) is (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid is O=C(O)[C@@H]1C2C[C@H]3[C@H](C/C=C/C=C/c4ccccc4)[C@H]4[C@@H]1C=C[C@H]2[C@@H]34.
What is the InChIKey of (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid?
The InChIKey is HBOLNRUBYUUVLM-HIMBMMDTSA-N. The full InChI is InChI=1S/C23H24O2/c24-23(25)22-17-12-11-16-19(22)13-18-15(20(17)21(16)18)10-6-2-5-9-14-7-3-1-4-8-14/h1-9,11-12,15-22H,10,13H2,(H,24,25)/b6-2+,9-5+/t15-,16+,17-,18-,19?,20-,21-,22-/m0/s1.
What are the key properties of (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid?
(1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S,5S,7S,8R,9S)-4-[(2E,4E)-5-phenylpenta-2,4-dienyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid is sourced from PubChem (CID 72710726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).