(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate

C28H40O10 — CID 73195399

About (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate

(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate (PubChem CID 73195399) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate.

Molecular Properties

• Compound Name: (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate
• PubChem CID: 73195399
• Molecular Formula: C28H40O10
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.26
• IUPAC Name: (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate
• SMILES: C=C1CC2OC(C3C(C(C)C)C(OC(C)=O)C(OC(C)=O)C(C)(OC(C)=O)C23)C(C)(OC(C)=O)CCC1=O
• InChI: InChI=1S/C28H40O10/c1-13(2)21-22-23(28(9,38-18(7)32)26(35-16(5)30)24(21)34-15(4)29)20-12-14(3)19(33)10-11-27(8,25(22)36-20)37-17(6)31/h13,20-26H,3,10-12H2,1-2,4-9H3
• InChIKey: YKSLBYZFYSYHQK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
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 (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate?

The IUPAC name of (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate (CID 73195399) is (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate.

What is the SMILES notation for (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate?

The canonical SMILES for (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate is C=C1CC2OC(C3C(C(C)C)C(OC(C)=O)C(OC(C)=O)C(C)(OC(C)=O)C23)C(C)(OC(C)=O)CCC1=O.

What is the InChIKey of (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate?

The InChIKey is YKSLBYZFYSYHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O10/c1-13(2)21-22-23(28(9,38-18(7)32)26(35-16(5)30)24(21)34-15(4)29)20-12-14(3)19(33)10-11-27(8,25(22)36-20)37-17(6)31/h13,20-26H,3,10-12H2,1-2,4-9H3.

What are the key properties of (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate?

(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate has a molecular weight of 536.62 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate is sourced from PubChem (CID 73195399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).