(1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid

C28H48O4 — CID 142984522

About (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid

(1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid (PubChem CID 142984522) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid
• PubChem CID: 142984522
• Molecular Formula: C28H48O4
• Molecular Weight: 448.69 g/mol
• Exact Mass: 448.36
• IUPAC Name: (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid
• SMILES: CCCC[C@H]1C(C(=O)O)CC[C@]2(C)[C@@H]1CCC1C2(C)CCC2C(C)(C)C(OO)CC[C@@]21C
• InChI: InChI=1S/C28H48O4/c1-7-8-9-18-19(24(29)30)12-16-27(5)20(18)10-11-22-26(4)15-14-23(32-31)25(2,3)21(26)13-17-28(22,27)6/h18-23,31H,7-17H2,1-6H3,(H,29,30)/t18-,19?,20+,21?,22?,23?,26-,27+,28?/m0/s1
• InChIKey: UCYDDRHMIWLDCD-QFRNAUQXSA-N
• XLogP: 7.42
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.69
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid?

The IUPAC name of (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid (CID 142984522) is (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid.

What is the SMILES notation for (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid?

The canonical SMILES for (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid is CCCC[C@H]1C(C(=O)O)CC[C@]2(C)[C@@H]1CCC1C2(C)CCC2C(C)(C)C(OO)CC[C@@]21C.

What is the InChIKey of (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid?

The InChIKey is UCYDDRHMIWLDCD-QFRNAUQXSA-N. The full InChI is InChI=1S/C28H48O4/c1-7-8-9-18-19(24(29)30)12-16-27(5)20(18)10-11-22-26(4)15-14-23(32-31)25(2,3)21(26)13-17-28(22,27)6/h18-23,31H,7-17H2,1-6H3,(H,29,30)/t18-,19?,20+,21?,22?,23?,26-,27+,28?/m0/s1.

What are the key properties of (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid?

(1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid has a molecular weight of 448.69 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,10aR,12aR)-1-butyl-8-hydroperoxy-4a,4b,7,7,10a-pentamethyl-1,2,3,4,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydrochrysene-2-carboxylic acid is sourced from PubChem (CID 142984522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).