(2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate

C29H39ClO11 — CID 162962793

About (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate

(2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate (PubChem CID 162962793) has the molecular formula C29H39ClO11 and a molecular weight of 599.07 g/mol. Its IUPAC name is (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate.

Molecular Properties

• Compound Name: (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate
• PubChem CID: 162962793
• Molecular Formula: C29H39ClO11
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.22
• IUPAC Name: (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate
• SMILES: C=C1C(Cl)C2OC(=O)C(C)C23OC1(C)CC(OC(C)=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C(C)C1C3OC(C)=O
• InChI: InChI=1S/C29H39ClO11/c1-12-19(36-15(4)31)10-20(37-16(5)32)28(9)21(38-17(6)33)11-27(8)13(2)23(30)25-29(41-27,14(3)26(35)40-25)24(22(12)28)39-18(7)34/h12,14,19-25H,2,10-11H2,1,3-9H3
• InChIKey: SONOSBQXFLXCLL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate?

The IUPAC name of (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate (CID 162962793) is (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate.

What is the SMILES notation for (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate?

The canonical SMILES for (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate is C=C1C(Cl)C2OC(=O)C(C)C23OC1(C)CC(OC(C)=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C(C)C1C3OC(C)=O.

What is the InChIKey of (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate?

The InChIKey is SONOSBQXFLXCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClO11/c1-12-19(36-15(4)31)10-20(37-16(5)32)28(9)21(38-17(6)33)11-27(8)13(2)23(30)25-29(41-27,14(3)26(35)40-25)24(22(12)28)39-18(7)34/h12,14,19-25H,2,10-11H2,1,3-9H3.

What are the key properties of (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate?

(2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate has a molecular weight of 599.07 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,7,9-triacetyloxy-13-chloro-4,8,11,17-tetramethyl-12-methylidene-16-oxo-15,18-dioxatetracyclo[9.6.1.01,14.03,8]octadecan-5-yl) acetate is sourced from PubChem (CID 162962793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).