2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C32H48O6 — CID 78188263

About 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 78188263) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 78188263
• Molecular Formula: C32H48O6
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.35
• IUPAC Name: 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C(=O)O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C32H48O6/c1-27(2)14-16-32(26(36)37)17-15-30(6)19(20(32)18-27)8-9-22-29(5)12-11-23(38-25(35)24(33)34)28(3,4)21(29)10-13-31(22,30)7/h8,20-23H,9-18H2,1-7H3,(H,33,34)(H,36,37)
• InChIKey: LXIFWYMDNHORHK-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 78188263) is 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C(=O)O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is LXIFWYMDNHORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-27(2)14-16-32(26(36)37)17-15-30(6)19(20(32)18-27)8-9-22-29(5)12-11-23(38-25(35)24(33)34)28(3,4)21(29)10-13-31(22,30)7/h8,20-23H,9-18H2,1-7H3,(H,33,34)(H,36,37).

What are the key properties of 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 528.73 g/mol, XLogP of 6.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 78188263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).