[(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate

C22H30F2O4 — CID 58349589

IUPAC[(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@](C)(C2CC[C@]3(C)C(=C(F)F)CCC3C2C=O)[C@@H](C=O)C1
InChIInChI=1S/C22H30F2O4/c1-13(27)28-15-6-8-21(2,14(10-15)11-25)18-7-9-22(3)17(16(18)12-26)4-5-19(22)20(23)24/h11-12,14-18H,4-10H2,1-3H3/t14-,15+,16?,17?,18?,21+,22+/m1/s1
InChIKeyLFVMWTQHIKXDQF-AJLDPIHNSA-N
MW396.47 g/mol
LogP4.72
Rot. Bonds4

About [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate

[(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate (PubChem CID 58349589) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate
PubChem CID58349589
Molecular FormulaC22H30F2O4
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name[(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@](C)(C2CC[C@]3(C)C(=C(F)F)CCC3C2C=O)[C@@H](C=O)C1
InChIInChI=1S/C22H30F2O4/c1-13(27)28-15-6-8-21(2,14(10-15)11-25)18-7-9-22(3)17(16(18)12-26)4-5-19(22)20(23)24/h11-12,14-18H,4-10H2,1-3H3/t14-,15+,16?,17?,18?,21+,22+/m1/s1
InChIKeyLFVMWTQHIKXDQF-AJLDPIHNSA-N
XLogP4.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate?
The IUPAC name of [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate (CID 58349589) is [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate is CC(=O)O[C@H]1CC[C@](C)(C2CC[C@]3(C)C(=C(F)F)CCC3C2C=O)[C@@H](C=O)C1.
What is the InChIKey of [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate?
The InChIKey is LFVMWTQHIKXDQF-AJLDPIHNSA-N. The full InChI is InChI=1S/C22H30F2O4/c1-13(27)28-15-6-8-21(2,14(10-15)11-25)18-7-9-22(3)17(16(18)12-26)4-5-19(22)20(23)24/h11-12,14-18H,4-10H2,1-3H3/t14-,15+,16?,17?,18?,21+,22+/m1/s1.
What are the key properties of [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate?
[(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate has a molecular weight of 396.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-4-[(7aS)-1-(difluoromethylidene)-4-formyl-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-formyl-4-methylcyclohexyl] acetate is sourced from PubChem (CID 58349589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).