(8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate

C30H44O6 — CID 163111152

About (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate

(8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate (PubChem CID 163111152) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate.

Molecular Properties

• Compound Name: (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate
• PubChem CID: 163111152
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate
• SMILES: CC(=O)OCC12CCCC(C)(C)C1CCC1(C)C2CC(OC(C)=O)C2(C)C(C=O)C(C(C)=O)=CCC12
• InChI: InChI=1S/C30H44O6/c1-18(32)21-9-10-24-28(6)14-11-23-27(4,5)12-8-13-30(23,17-35-19(2)33)25(28)15-26(36-20(3)34)29(24,7)22(21)16-31/h9,16,22-26H,8,10-15,17H2,1-7H3
• InChIKey: MILGTNLDZPYOKW-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate?

The IUPAC name of (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate (CID 163111152) is (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate.

What is the SMILES notation for (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate?

The canonical SMILES for (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate is CC(=O)OCC12CCCC(C)(C)C1CCC1(C)C2CC(OC(C)=O)C2(C)C(C=O)C(C(C)=O)=CCC12.

What is the InChIKey of (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate?

The InChIKey is MILGTNLDZPYOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O6/c1-18(32)21-9-10-24-28(6)14-11-23-27(4,5)12-8-13-30(23,17-35-19(2)33)25(28)15-26(36-20(3)34)29(24,7)22(21)16-31/h9,16,22-26H,8,10-15,17H2,1-7H3.

What are the key properties of (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate?

(8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate has a molecular weight of 500.68 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8-acetyl-6-acetyloxy-7-formyl-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl)methyl acetate is sourced from PubChem (CID 163111152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).