6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid

C22H28O5 — CID 85146869

IUPAC6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
SMILESCC(=O)OC1CC(C=O)=CC=C2C3=C(C(C)C)CCC3(C(=O)O)CCC21C
InChIInChI=1S/C22H28O5/c1-13(2)16-7-8-22(20(25)26)10-9-21(4)17(19(16)22)6-5-15(12-23)11-18(21)27-14(3)24/h5-6,12-13,18H,7-11H2,1-4H3,(H,25,26)
InChIKeyHOSRLRWNDVYKNJ-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.99
Rot. Bonds4

About 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid

6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid (PubChem CID 85146869) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
PubChem CID85146869
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid
SMILESCC(=O)OC1CC(C=O)=CC=C2C3=C(C(C)C)CCC3(C(=O)O)CCC21C
InChIInChI=1S/C22H28O5/c1-13(2)16-7-8-22(20(25)26)10-9-21(4)17(19(16)22)6-5-15(12-23)11-18(21)27-14(3)24/h5-6,12-13,18H,7-11H2,1-4H3,(H,25,26)
InChIKeyHOSRLRWNDVYKNJ-UHFFFAOYSA-N
XLogP3.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl (3aS,5aR,10aR)-8-formyl-6-hydroxy-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984521
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270
(3aR,5aS,10aS)-8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,8,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
CID 91112082
[(5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] 4-methylbenzoate
CID 177144233
(3aS,6S)-6-ethoxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144219
sodium (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carboxylate
CID 102012688
[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
CID 162999790
methyl (3aR,5aS,10aS)-8-formyl-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;methyl (3aR,5aS,10aS)-8-(hydroxymethyl)-5a,6-dimethyl-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]inden-6-ide-3a-carboxylate;bis(yttrium)
CID 162052332
N-[(3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]benzenesulfonamide
CID 177144255
[(3aS,5aR,7aR,9S,11aR,11bR,13aS)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 163472258
[(1R,2R,5S,7S,10E,12S)-10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl] acetate
CID 91810639
(10-formyl-1,5-dimethyl-6-oxatricyclo[10.1.0.05,7]tridec-10-en-2-yl) acetate
CID 162821397

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid?
The IUPAC name of 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid (CID 85146869) is 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid?
The canonical SMILES for 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid is CC(=O)OC1CC(C=O)=CC=C2C3=C(C(C)C)CCC3(C(=O)O)CCC21C.
What is the InChIKey of 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid?
The InChIKey is HOSRLRWNDVYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-13(2)16-7-8-22(20(25)26)10-9-21(4)17(19(16)22)6-5-15(12-23)11-18(21)27-14(3)24/h5-6,12-13,18H,7-11H2,1-4H3,(H,25,26).
What are the key properties of 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid?
6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid has a molecular weight of 372.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-8-formyl-5a-methyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[g]indene-3a-carboxylic acid is sourced from PubChem (CID 85146869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).