methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate

C17H24O3 — CID 24778100

IUPACmethyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H](C)C=C(C)C[C@H]2C=C[C@H]1C(C)C=O
InChIInChI=1S/C17H24O3/c1-10-7-11(2)15-13(8-10)5-6-14(12(3)9-18)16(15)17(19)20-4/h5-7,9,11-16H,8H2,1-4H3/t11-,12?,13-,14+,15-,16-/m1/s1
InChIKeyCTYMAAAIYGNQLP-AGZRXCAESA-N
MW276.38 g/mol
LogP3.02
Rot. Bonds3

About methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate

methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 24778100) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID24778100
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H](C)C=C(C)C[C@H]2C=C[C@H]1C(C)C=O
InChIInChI=1S/C17H24O3/c1-10-7-11(2)15-13(8-10)5-6-14(12(3)9-18)16(15)17(19)20-4/h5-7,9,11-16H,8H2,1-4H3/t11-,12?,13-,14+,15-,16-/m1/s1
InChIKeyCTYMAAAIYGNQLP-AGZRXCAESA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

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(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-penta-3,4-dienyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate (CID 24778100) is methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate is COC(=O)[C@H]1[C@@H]2[C@H](C)C=C(C)C[C@H]2C=C[C@H]1C(C)C=O.
What is the InChIKey of methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is CTYMAAAIYGNQLP-AGZRXCAESA-N. The full InChI is InChI=1S/C17H24O3/c1-10-7-11(2)15-13(8-10)5-6-14(12(3)9-18)16(15)17(19)20-4/h5-7,9,11-16H,8H2,1-4H3/t11-,12?,13-,14+,15-,16-/m1/s1.
What are the key properties of methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate?
methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 276.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aS,8S,8aR)-6,8-dimethyl-2-[(2S)-1-oxopropan-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 24778100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).