[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate

C17H26O3 — CID 162999790

IUPAC[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(C=O)=C[C@@H]2[C@@H](C(C)C)CC[C@]21C
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(4)15(14)9-13(10-18)5-6-16(17)20-12(3)19/h9-11,14-16H,5-8H2,1-4H3/t14-,15-,16-,17-/m1/s1
InChIKeyXXFZLGNJDZQYPL-QBPKDAKJSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds3

About [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate

[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate (PubChem CID 162999790) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
PubChem CID162999790
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCC(C=O)=C[C@@H]2[C@@H](C(C)C)CC[C@]21C
InChIInChI=1S/C17H26O3/c1-11(2)14-7-8-17(4)15(14)9-13(10-18)5-6-16(17)20-12(3)19/h9-11,14-16H,5-8H2,1-4H3/t14-,15-,16-,17-/m1/s1
InChIKeyXXFZLGNJDZQYPL-QBPKDAKJSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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
(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 11390729
5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 73198139
(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 101381938
[(3R,3aS,5aR,6R,9S,9aR,10aR)-9-hydroxy-5a,9-dimethyl-10-methylidene-3-propan-2-yl-2,3,3a,4,5,6,7,8,9a,10a-decahydro-1H-benzo[f]azulen-6-yl] acetate
CID 162902200
[(3aS,5aR,7aR,9S,11aR,11bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 88915573
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886
[(14R)-3-hydroxy-13-methyl-1,2,3,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163614087
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate?
The IUPAC name of [(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) is [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate.
What is the SMILES notation for [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate?
The canonical SMILES for [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate is CC(=O)O[C@@H]1CCC(C=O)=C[C@@H]2[C@@H](C(C)C)CC[C@]21C.
What is the InChIKey of [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate?
The InChIKey is XXFZLGNJDZQYPL-QBPKDAKJSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)14-7-8-17(4)15(14)9-13(10-18)5-6-16(17)20-12(3)19/h9-11,14-16H,5-8H2,1-4H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate?
[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate is sourced from PubChem (CID 162999790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).