(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C₁₃H₁₆O₂ — CID 134899924

About (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 134899924) has the molecular formula C₁₃H₁₆O₂ and a molecular weight of 204.27 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

• Compound Name: (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
• PubChem CID: 134899924
• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.27 g/mol
• Exact Mass: 204.12
• IUPAC Name: (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
• SMILES: O=C1C(CCCO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C13H16O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h3-4,7-9,11-12,14H,1-2,5-6H2/t8-,9+,11-,12+/m1/s1
• InChIKey: XSSNRWQEAFDHCH-DMWPJOQESA-N
• XLogP: 1.71
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	204.27
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?

The IUPAC name of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 134899924) is (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

What is the SMILES notation for (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?

The canonical SMILES for (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(CCCO)=C[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.

What is the InChIKey of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?

The InChIKey is XSSNRWQEAFDHCH-DMWPJOQESA-N. The full InChI is InChI=1S/C13H16O2/c14-5-1-2-10-7-11-8-3-4-9(6-8)12(11)13(10)15/h3-4,7-9,11-12,14H,1-2,5-6H2/t8-,9+,11-,12+/m1/s1.

What are the key properties of (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?

(1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 204.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7S)-4-(3-hydroxypropyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 134899924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134899924 — identifiers, structure, computed properties (public domain)

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