[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate

C20H32O3 — CID 53235905

IUPAC[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
SMILESC=C(C)[C@@H]1CC[C@@](C)(OC(=O)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C20H32O3/c1-12(2)14-10-11-20(7,23-18(22)19(4,5)6)15-9-8-13(3)16(15)17(14)21/h13-16H,1,8-11H2,2-7H3/t13-,14+,15-,16+,20-/m1/s1
InChIKeyYVXCPQLJAMGCEZ-HWEQFAERSA-N
MW320.47 g/mol
LogP4.55
Rot. Bonds2

About [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate

[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate (PubChem CID 53235905) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
PubChem CID53235905
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
SMILESC=C(C)[C@@H]1CC[C@@](C)(OC(=O)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@@H]2C1=O
InChIInChI=1S/C20H32O3/c1-12(2)14-10-11-20(7,23-18(22)19(4,5)6)15-9-8-13(3)16(15)17(14)21/h13-16H,1,8-11H2,2-7H3/t13-,14+,15-,16+,20-/m1/s1
InChIKeyYVXCPQLJAMGCEZ-HWEQFAERSA-N
XLogP4.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(3S,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 101306793
(3S,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872678
(3S,3aR,6aS,9R,9aS,9bR)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872679
(3R,3aS,6aR,9S,9aR,9bS)-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 162872680
[(1R,3aR,4R,8aR)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate
CID 53235906
[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-7-propan-2-ylidene-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-yl] 2,2-dimethylpropanoate
CID 53235907
[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
CID 139255197
[(4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
CID 21671599
[5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
CID 23427488
3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
CID 153283180
[2-oxo-5-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxan-4-yl]methyl acetate
CID 14465599
[(1R,3aS,5S,8aR)-8a-methyl-6-methylidene-3-oxo-1-propan-2-yl-2,3a,4,5,7,8-hexahydro-1H-azulen-5-yl] acetate
CID 46915469

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate (CID 53235905) is [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate is C=C(C)[C@@H]1CC[C@@](C)(OC(=O)C(C)(C)C)[C@@H]2CC[C@@H](C)[C@@H]2C1=O.
What is the InChIKey of [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The InChIKey is YVXCPQLJAMGCEZ-HWEQFAERSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)14-10-11-20(7,23-18(22)19(4,5)6)15-9-8-13(3)16(15)17(14)21/h13-16H,1,8-11H2,2-7H3/t13-,14+,15-,16+,20-/m1/s1.
What are the key properties of [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate has a molecular weight of 320.47 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 53235905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).