(5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate

C27H38O11 — CID 75306147

About (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate

(5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate (PubChem CID 75306147) has the molecular formula C27H38O11 and a molecular weight of 538.59 g/mol. Its IUPAC name is (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate.

Molecular Properties

• Compound Name: (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
• PubChem CID: 75306147
• Molecular Formula: C27H38O11
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.24
• IUPAC Name: (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate
• SMILES: COC12CC3C(C(OC(C)=O)C(OC(C)=O)C4(O)C(C)(C)CCC(OC(C)=O)C34C)C(C)(O)C1=CC(=O)O2
• InChI: InChI=1S/C27H38O11/c1-13(28)35-18-9-10-23(4,5)27(33)22(37-15(3)30)21(36-14(2)29)20-16(24(18,27)6)12-26(34-8)17(25(20,7)32)11-19(31)38-26/h11,16,18,20-22,32-33H,9-10,12H2,1-8H3
• InChIKey: YHARKLBLKUZZPX-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate?

The IUPAC name of (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate (CID 75306147) is (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate.

What is the SMILES notation for (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate?

The canonical SMILES for (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate is COC12CC3C(C(OC(C)=O)C(OC(C)=O)C4(O)C(C)(C)CCC(OC(C)=O)C34C)C(C)(O)C1=CC(=O)O2.

What is the InChIKey of (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate?

The InChIKey is YHARKLBLKUZZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O11/c1-13(28)35-18-9-10-23(4,5)27(33)22(37-15(3)30)21(36-14(2)29)20-16(24(18,27)6)12-26(34-8)17(25(20,7)32)11-19(31)38-26/h11,16,18,20-22,32-33H,9-10,12H2,1-8H3.

What are the key properties of (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate?

(5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate has a molecular weight of 538.59 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl) acetate is sourced from PubChem (CID 75306147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).