[(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate

C22H32O6 — CID 10340483

IUPAC[(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O
InChIInChI=1S/C22H32O6/c1-8-13(2)19(25)27-18-9-10-21(6)12-16(24)15(20(4,5)26)11-17(21)22(18,7)28-14(3)23/h8,11,17-18,26H,9-10,12H2,1-7H3/b13-8-/t17-,18-,21-,22+/m1/s1
InChIKeySCABSDJTZPTGMT-OYYQNHAWSA-N
MW392.49 g/mol
LogP3.27
Rot. Bonds4

About [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate

[(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 10340483) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID10340483
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O
InChIInChI=1S/C22H32O6/c1-8-13(2)19(25)27-18-9-10-21(6)12-16(24)15(20(4,5)26)11-17(21)22(18,7)28-14(3)23/h8,11,17-18,26H,9-10,12H2,1-7H3/b13-8-/t17-,18-,21-,22+/m1/s1
InChIKeySCABSDJTZPTGMT-OYYQNHAWSA-N
XLogP3.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate (CID 10340483) is [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)OC(C)=O.
What is the InChIKey of [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is SCABSDJTZPTGMT-OYYQNHAWSA-N. The full InChI is InChI=1S/C22H32O6/c1-8-13(2)19(25)27-18-9-10-21(6)12-16(24)15(20(4,5)26)11-17(21)22(18,7)28-14(3)23/h8,11,17-18,26H,9-10,12H2,1-7H3/b13-8-/t17-,18-,21-,22+/m1/s1.
What are the key properties of [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate?
[(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 392.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 10340483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).