[2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate

C39H48O9 — CID 11966763

IUPAC[2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate
SMILESCC(=O)OC1=C(C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@]1(CC=C(C)C)C2=O
InChIInChI=1S/C39H48O9/c1-22(2)12-14-29-21-38(18-16-23(3)4)34(44)32(33(43)28-13-15-30(46-25(7)40)31(20-28)47-26(8)41)35(48-27(9)42)39(36(38)45,37(29,10)11)19-17-24(5)6/h12-13,15-17,20,29H,14,18-19,21H2,1-11H3/t29-,38+,39-/m1/s1
InChIKeyVBZTYQWQAREOGH-VSVILQIWSA-N
MW660.80 g/mol
LogP7.78
Rot. Bonds11

About [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate

[2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate (PubChem CID 11966763) has the molecular formula C39H48O9 and a molecular weight of 660.80 g/mol. Its IUPAC name is [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate
PubChem CID11966763
Molecular FormulaC39H48O9
Molecular Weight660.80 g/mol
Exact Mass660.33
IUPAC Name[2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate
SMILESCC(=O)OC1=C(C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@]1(CC=C(C)C)C2=O
InChIInChI=1S/C39H48O9/c1-22(2)12-14-29-21-38(18-16-23(3)4)34(44)32(33(43)28-13-15-30(46-25(7)40)31(20-28)47-26(8)41)35(48-27(9)42)39(36(38)45,37(29,10)11)19-17-24(5)6/h12-13,15-17,20,29H,14,18-19,21H2,1-11H3/t29-,38+,39-/m1/s1
InChIKeyVBZTYQWQAREOGH-VSVILQIWSA-N
XLogP7.78
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate (CID 11966763) is [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate is CC(=O)OC1=C(C(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)[C@]2(CC=C(C)C)C[C@@H](CC=C(C)C)C(C)(C)[C@@]1(CC=C(C)C)C2=O.
What is the InChIKey of [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate?
The InChIKey is VBZTYQWQAREOGH-VSVILQIWSA-N. The full InChI is InChI=1S/C39H48O9/c1-22(2)12-14-29-21-38(18-16-23(3)4)34(44)32(33(43)28-13-15-30(46-25(7)40)31(20-28)47-26(8)41)35(48-27(9)42)39(36(38)45,37(29,10)11)19-17-24(5)6/h12-13,15-17,20,29H,14,18-19,21H2,1-11H3/t29-,38+,39-/m1/s1.
What are the key properties of [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate?
[2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate has a molecular weight of 660.80 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[(1R,5R,7R)-2-acetyloxy-8,8-dimethyl-1,5,7-tris(3-methylbut-2-enyl)-4,9-dioxobicyclo[3.3.1]non-2-ene-3-carbonyl]phenyl] acetate is sourced from PubChem (CID 11966763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).