(3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

C28H38O10 — CID 73046521

About (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate

(3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (PubChem CID 73046521) has the molecular formula C28H38O10 and a molecular weight of 534.60 g/mol. Its IUPAC name is (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.

Molecular Properties

• Compound Name: (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• PubChem CID: 73046521
• Molecular Formula: C28H38O10
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.25
• IUPAC Name: (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
• SMILES: C=C1C(=O)C23CC1CC(OC(C)=O)C2C1(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C1C(OC(C)=O)C3O
• InChI: InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)21-27(8)11-19(36-14(3)30)25(38-16(5)32)26(6,7)22(27)20(37-15(4)31)24(34)28(21,10-17)23(12)33/h17-22,24-25,34H,1,9-11H2,2-8H3
• InChIKey: OOAPXDMILCHJHR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?

The IUPAC name of (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate (CID 73046521) is (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate.

What is the SMILES notation for (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?

The canonical SMILES for (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is C=C1C(=O)C23CC1CC(OC(C)=O)C2C1(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C1C(OC(C)=O)C3O.

What is the InChIKey of (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?

The InChIKey is OOAPXDMILCHJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)21-27(8)11-19(36-14(3)30)25(38-16(5)32)26(6,7)22(27)20(37-15(4)31)24(34)28(21,10-17)23(12)33/h17-22,24-25,34H,1,9-11H2,2-8H3.

What are the key properties of (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate?

(3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate has a molecular weight of 534.60 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,6,7-triacetyloxy-2-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate is sourced from PubChem (CID 73046521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).