methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

C15H22O4 — CID 10587831

IUPACmethyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESC=C1C[C@H](C(=O)OC)[C@H]2[C@H](C3(C)OCCO3)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-9-8-11(14(16)17-3)13-10(9)4-5-12(13)15(2)18-6-7-19-15/h10-13H,1,4-8H2,2-3H3/t10-,11-,12+,13-/m0/s1
InChIKeyCOFIAGWSWFSVKM-RVMXOQNASA-N
MW266.34 g/mol
LogP2.14
Rot. Bonds2

About methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (PubChem CID 10587831) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
PubChem CID10587831
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
SMILESC=C1C[C@H](C(=O)OC)[C@H]2[C@H](C3(C)OCCO3)CC[C@@H]12
InChIInChI=1S/C15H22O4/c1-9-8-11(14(16)17-3)13-10(9)4-5-12(13)15(2)18-6-7-19-15/h10-13H,1,4-8H2,2-3H3/t10-,11-,12+,13-/m0/s1
InChIKeyCOFIAGWSWFSVKM-RVMXOQNASA-N
XLogP2.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate (CID 10587831) is methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is C=C1C[C@H](C(=O)OC)[C@H]2[C@H](C3(C)OCCO3)CC[C@@H]12.
What is the InChIKey of methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
The InChIKey is COFIAGWSWFSVKM-RVMXOQNASA-N. The full InChI is InChI=1S/C15H22O4/c1-9-8-11(14(16)17-3)13-10(9)4-5-12(13)15(2)18-6-7-19-15/h10-13H,1,4-8H2,2-3H3/t10-,11-,12+,13-/m0/s1.
What are the key properties of methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate?
methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,6R,6aR)-6-(2-methyl-1,3-dioxolan-2-yl)-3-methylidene-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 10587831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).