(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one

C23H38O3 — CID 118535585

About (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one

(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one (PubChem CID 118535585) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one.

Molecular Properties

• Compound Name: (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
• PubChem CID: 118535585
• Molecular Formula: C23H38O3
• Molecular Weight: 362.55 g/mol
• Exact Mass: 362.28
• IUPAC Name: (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@H]2C/C=C\CCCC(=O)C[C@H]2C[C@H]1O
• InChI: InChI=1S/C23H38O3/c1-2-3-4-5-8-11-19(24)14-15-22-21-13-10-7-6-9-12-20(25)16-18(21)17-23(22)26/h7,10,18,21-23,26H,2-6,8-9,11-17H2,1H3/b10-7-/t18-,21-,22+,23+/m0/s1
• InChIKey: DYPSOVKJLLKZPZ-DWMKAUEJSA-N
• XLogP: 5.40
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?

The IUPAC name of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one (CID 118535585) is (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one.

What is the SMILES notation for (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?

The canonical SMILES for (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one is CCCCCCCC(=O)CC[C@@H]1[C@H]2C/C=C\CCCC(=O)C[C@H]2C[C@H]1O.

What is the InChIKey of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?

The InChIKey is DYPSOVKJLLKZPZ-DWMKAUEJSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-5-8-11-19(24)14-15-22-21-13-10-7-6-9-12-20(25)16-18(21)17-23(22)26/h7,10,18,21-23,26H,2-6,8-9,11-17H2,1H3/b10-7-/t18-,21-,22+,23+/m0/s1.

What are the key properties of (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one?

(2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one has a molecular weight of 362.55 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,5Z,11aR)-2-hydroxy-3-(3-oxodecyl)-1,2,3,3a,4,7,8,9,11,11a-decahydrocyclopenta[10]annulen-10-one is sourced from PubChem (CID 118535585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).