methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate

C16H20O5 — CID 14060788

IUPACmethyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@]23[C@H]1COC(=O)[C@]31CO1
InChIInChI=1S/C16H20O5/c1-14(2)5-9-4-10(12(17)19-3)11-6-20-13(18)16(8-21-16)15(9,11)7-14/h4,9,11H,5-8H2,1-3H3/t9-,11+,15-,16-/m1/s1
InChIKeyQJRVTHBVTOWSEG-OUTPDUCRSA-N
MW292.33 g/mol
LogP1.46
Rot. Bonds1

About methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate

methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate (PubChem CID 14060788) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate
PubChem CID14060788
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@]23[C@H]1COC(=O)[C@]31CO1
InChIInChI=1S/C16H20O5/c1-14(2)5-9-4-10(12(17)19-3)11-6-20-13(18)16(8-21-16)15(9,11)7-14/h4,9,11H,5-8H2,1-3H3/t9-,11+,15-,16-/m1/s1
InChIKeyQJRVTHBVTOWSEG-OUTPDUCRSA-N
XLogP1.46
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate with MolForge

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Related Compounds

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[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
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[(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-10-formyl-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
CID 90645364
[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate
CID 90645380
[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,8-diacetyloxy-3,6,6,10,14-pentamethyl-13-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (E)-2-methylbut-2-enoate
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[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate
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[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-9,13-diacetyloxy-3,6,6,10,14-pentamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] 2-methylbutanoate
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[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-8,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (E)-2-methylbut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate?
The IUPAC name of methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate (CID 14060788) is methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate.
What is the SMILES notation for methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate?
The canonical SMILES for methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate is COC(=O)C1=C[C@@H]2CC(C)(C)C[C@]23[C@H]1COC(=O)[C@]31CO1.
What is the InChIKey of methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate?
The InChIKey is QJRVTHBVTOWSEG-OUTPDUCRSA-N. The full InChI is InChI=1S/C16H20O5/c1-14(2)5-9-4-10(12(17)19-3)11-6-20-13(18)16(8-21-16)15(9,11)7-14/h4,9,11H,5-8H2,1-3H3/t9-,11+,15-,16-/m1/s1.
What are the key properties of methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate?
methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate is sourced from PubChem (CID 14060788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).