methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate

C15H24O4 — CID 134979449

IUPACmethyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCOCC1=C[C@@H]2[C@H](C)CC[C@]2(C(=O)OC)[C@H]1COC
InChIInChI=1S/C15H24O4/c1-10-5-6-15(14(16)19-4)12(10)7-11(8-17-2)13(15)9-18-3/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15-/m1/s1
InChIKeyXQWCSWMGPFZNHU-IKVITTDRSA-N
MW268.35 g/mol
LogP2.04
Rot. Bonds5

About methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate

methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 134979449) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID134979449
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCOCC1=C[C@@H]2[C@H](C)CC[C@]2(C(=O)OC)[C@H]1COC
InChIInChI=1S/C15H24O4/c1-10-5-6-15(14(16)19-4)12(10)7-11(8-17-2)13(15)9-18-3/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15-/m1/s1
InChIKeyXQWCSWMGPFZNHU-IKVITTDRSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentalenolactone D(1-)
CID 26195264
pentalenolactone E(1-)
CID 70679014
(4r)-4-Methoxycarbonylmethyl-1-[(1e,z)-2-methoxyethylidene]-5,5-dimethylcyclopentane
CID 12973041
dimethyl (1S,3aS,6aR)-1,3a,4,5,6,6a-hexahydropentalene-1,2-dicarboxylate
CID 135005439
dimethyl (3aS,5E,8E,9aR)-6-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 135054211
dimethyl (3aS,5E,8Z,9aR)-5-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 135054222
dimethyl (3aS,5E,8Z,9aR)-6-(methoxymethyl)-8-methyl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 135056145
dimethyl (3aS,5E,8E,9aR)-5-(methoxymethyl)-8-propan-2-yl-1,3,3a,4,7,9a-hexahydrocyclopenta[8]annulene-2,2-dicarboxylate
CID 135056146
Bicyclo[2.2.1]hept-5-ene-2-acetic acid, 2-(methoxycarbonyl)-alpha-methylene-, methyl ester
CID 548804
methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
CID 11129175
Tetramethyl 1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
CID 139747260
Tetramethyl 2-ethenyl-1,2,3,6-tetrahydropentalene-1,3a,4,6a-tetracarboxylate
CID 139747264

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate (CID 134979449) is methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate is COCC1=C[C@@H]2[C@H](C)CC[C@]2(C(=O)OC)[C@H]1COC.
What is the InChIKey of methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is XQWCSWMGPFZNHU-IKVITTDRSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-5-6-15(14(16)19-4)12(10)7-11(8-17-2)13(15)9-18-3/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15-/m1/s1.
What are the key properties of methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate?
methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,4S,6aS)-4,5-bis(methoxymethyl)-1-methyl-2,3,4,6a-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 134979449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).