(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid

C₂₀H₃₂O₄ — CID 163188368

About (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid

(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid (PubChem CID 163188368) has the molecular formula C₂₀H₃₂O₄ and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
• PubChem CID: 163188368
• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.47 g/mol
• Exact Mass: 336.23
• IUPAC Name: (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid
• SMILES: CC(C)=C1C/C=C(\C)CC[C@H](O)[C@H](C(=O)O)[C@H](O)C/C=C(/C)CC1
• InChI: InChI=1S/C20H32O4/c1-13(2)16-9-5-14(3)7-11-17(21)19(20(23)24)18(22)12-8-15(4)6-10-16/h5,8,17-19,21-22H,6-7,9-12H2,1-4H3,(H,23,24)/b14-5+,15-8-/t17-,18+,19-/m0/s1
• InChIKey: MUKKWTZBXOOCHN-QJQSDJGLSA-N
• XLogP: 3.99
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.47
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid?

The IUPAC name of (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid (CID 163188368) is (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid.

What is the SMILES notation for (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid?

The canonical SMILES for (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid is CC(C)=C1C/C=C(\C)CC[C@H](O)[C@H](C(=O)O)[C@H](O)C/C=C(/C)CC1.

What is the InChIKey of (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid?

The InChIKey is MUKKWTZBXOOCHN-QJQSDJGLSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)16-9-5-14(3)7-11-17(21)19(20(23)24)18(22)12-8-15(4)6-10-16/h5,8,17-19,21-22H,6-7,9-12H2,1-4H3,(H,23,24)/b14-5+,15-8-/t17-,18+,19-/m0/s1.

What are the key properties of (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid?

(1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 3.99, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4Z,10E,14S)-2,14-dihydroxy-5,11-dimethyl-8-propan-2-ylidenecyclotetradeca-4,10-diene-1-carboxylic acid is sourced from PubChem (CID 163188368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163188368 — identifiers, structure, computed properties (public domain)

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