[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate

C22H32O4 — CID 162846614

IUPAC[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC=C(C=O)[C@@]2(C=O)[C@H]([C@@H](C)CCC=C(C)C)CC[C@@]12C
InChIInChI=1S/C22H32O4/c1-15(2)7-6-8-16(3)19-11-12-21(5)20(26-17(4)25)10-9-18(13-23)22(19,21)14-24/h7,9,13-14,16,19-20H,6,8,10-12H2,1-5H3/t16-,19-,20+,21-,22-/m0/s1
InChIKeyBLWONUNUDGLKHV-SSCXBUAASA-N
MW360.49 g/mol
LogP4.43
Rot. Bonds7

About [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate

[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate (PubChem CID 162846614) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate.

Molecular Properties

Compound Name[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate
PubChem CID162846614
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate
SMILESCC(=O)O[C@@H]1CC=C(C=O)[C@@]2(C=O)[C@H]([C@@H](C)CCC=C(C)C)CC[C@@]12C
InChIInChI=1S/C22H32O4/c1-15(2)7-6-8-16(3)19-11-12-21(5)20(26-17(4)25)10-9-18(13-23)22(19,21)14-24/h7,9,13-14,16,19-20H,6,8,10-12H2,1-5H3/t16-,19-,20+,21-,22-/m0/s1
InChIKeyBLWONUNUDGLKHV-SSCXBUAASA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate 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,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate?
The IUPAC name of [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate (CID 162846614) is [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate.
What is the SMILES notation for [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate?
The canonical SMILES for [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate is CC(=O)O[C@@H]1CC=C(C=O)[C@@]2(C=O)[C@H]([C@@H](C)CCC=C(C)C)CC[C@@]12C.
What is the InChIKey of [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate?
The InChIKey is BLWONUNUDGLKHV-SSCXBUAASA-N. The full InChI is InChI=1S/C22H32O4/c1-15(2)7-6-8-16(3)19-11-12-21(5)20(26-17(4)25)10-9-18(13-23)22(19,21)14-24/h7,9,13-14,16,19-20H,6,8,10-12H2,1-5H3/t16-,19-,20+,21-,22-/m0/s1.
What are the key properties of [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate?
[(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4R,7aR)-7,7a-diformyl-3a-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,5-tetrahydro-1H-inden-4-yl] acetate is sourced from PubChem (CID 162846614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).