[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate

C20H28O4 — CID 14164888

IUPAC[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@H](C(C)=O)[C@@H]2C1=C(C)C(=O)C[C@H]2C(C)C
InChIInChI=1S/C20H28O4/c1-7-11(4)20(23)24-17-9-15(13(6)21)19-14(10(2)3)8-16(22)12(5)18(17)19/h7,10,14-15,17,19H,8-9H2,1-6H3/b11-7-/t14-,15+,17-,19+/m0/s1
InChIKeyRMJLOOWRYDCMMB-HVQJMJELSA-N
MW332.44 g/mol
LogP3.65
Rot. Bonds4

About [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate

[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate (PubChem CID 14164888) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate
PubChem CID14164888
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C[C@H](C(C)=O)[C@@H]2C1=C(C)C(=O)C[C@H]2C(C)C
InChIInChI=1S/C20H28O4/c1-7-11(4)20(23)24-17-9-15(13(6)21)19-14(10(2)3)8-16(22)12(5)18(17)19/h7,10,14-15,17,19H,8-9H2,1-6H3/b11-7-/t14-,15+,17-,19+/m0/s1
InChIKeyRMJLOOWRYDCMMB-HVQJMJELSA-N
XLogP3.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate (CID 14164888) is [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C[C@H](C(C)=O)[C@@H]2C1=C(C)C(=O)C[C@H]2C(C)C.
What is the InChIKey of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is RMJLOOWRYDCMMB-HVQJMJELSA-N. The full InChI is InChI=1S/C20H28O4/c1-7-11(4)20(23)24-17-9-15(13(6)21)19-14(10(2)3)8-16(22)12(5)18(17)19/h7,10,14-15,17,19H,8-9H2,1-6H3/b11-7-/t14-,15+,17-,19+/m0/s1.
What are the key properties of [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate?
[(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,4S)-3-acetyl-7-methyl-6-oxo-4-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-1-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14164888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).