methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate

C14H16O6 — CID 101385492

IUPACmethyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C[C@H]1[C@@H](O)C=C[C@H]2OC(C)=O
InChIInChI=1S/C14H16O6/c1-8(15)20-12-4-3-11(17)10-7-9(16)5-6-14(10,12)13(18)19-2/h3-6,10-12,17H,7H2,1-2H3/t10-,11-,12+,14+/m0/s1
InChIKeyATHIJANEMPHBFZ-CIQGVGRVSA-N
MW280.28 g/mol
LogP0.15
Rot. Bonds2

About methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate

methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate (PubChem CID 101385492) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
PubChem CID101385492
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)C[C@H]1[C@@H](O)C=C[C@H]2OC(C)=O
InChIInChI=1S/C14H16O6/c1-8(15)20-12-4-3-11(17)10-7-9(16)5-6-14(10,12)13(18)19-2/h3-6,10-12,17H,7H2,1-2H3/t10-,11-,12+,14+/m0/s1
InChIKeyATHIJANEMPHBFZ-CIQGVGRVSA-N
XLogP0.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3aR,4R,7aS)-4-methoxy-1-oxo-7,7a-dihydro-4H-indene-3a-carboxylate
CID 11557612
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CID 11095055
[(1R)-4-oxocyclopent-2-en-1-yl] (3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 67864746
dimethyl (1S,4R,7S,8S)-7,8-diacetyloxybicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11823946
methyl (3aS,4S)-1-oxo-4-phenyl-7,7a-dihydro-4H-indene-3a-carboxylate
CID 138975739
[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
(11-acetyloxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl) acetate
CID 51346546
[(4E)-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 143547378
methyl (1R,2R)-2-acetyloxy-1-[(2-methyl-1,3-dioxo-5,6-dihydro-4H-cyclopenta[c]pyrrol-5-yl)methyl]cyclopent-3-ene-1-carboxylate
CID 71538810
methyl (1S,2R,5R,6R)-2-acetyloxy-6-formyl-4-hydroxybicyclo[3.1.0]hexane-1-carboxylate
CID 11096774
methyl (5-oxo-2H-pyran-2-yl) carbonate
CID 14474060
methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 11390720

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
The IUPAC name of methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate (CID 101385492) is methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate.
What is the SMILES notation for methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
The canonical SMILES for methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate is COC(=O)[C@]12C=CC(=O)C[C@H]1[C@@H](O)C=C[C@H]2OC(C)=O.
What is the InChIKey of methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
The InChIKey is ATHIJANEMPHBFZ-CIQGVGRVSA-N. The full InChI is InChI=1S/C14H16O6/c1-8(15)20-12-4-3-11(17)10-7-9(16)5-6-14(10,12)13(18)19-2/h3-6,10-12,17H,7H2,1-2H3/t10-,11-,12+,14+/m0/s1.
What are the key properties of methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate?
methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,4aR,8aR)-4-acetyloxy-1-hydroxy-7-oxo-1,4,8,8a-tetrahydronaphthalene-4a-carboxylate is sourced from PubChem (CID 101385492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).