methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate

C16H24O5 — CID 14465190

IUPACmethyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
SMILESC=C1C(=O)C[C@@H]2[C@@H](OCOC)C(C)(C)C[C@]12CC(=O)OC
InChIInChI=1S/C16H24O5/c1-10-12(17)6-11-14(21-9-19-4)15(2,3)8-16(10,11)7-13(18)20-5/h11,14H,1,6-9H2,2-5H3/t11-,14-,16-/m1/s1
InChIKeyVWLLNBPJIGFMRV-DJSGYFEHSA-N
MW296.36 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate

methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate (PubChem CID 14465190) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
PubChem CID14465190
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
SMILESC=C1C(=O)C[C@@H]2[C@@H](OCOC)C(C)(C)C[C@]12CC(=O)OC
InChIInChI=1S/C16H24O5/c1-10-12(17)6-11-14(21-9-19-4)15(2,3)8-16(10,11)7-13(18)20-5/h11,14H,1,6-9H2,2-5H3/t11-,14-,16-/m1/s1
InChIKeyVWLLNBPJIGFMRV-DJSGYFEHSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
The IUPAC name of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate (CID 14465190) is methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate is C=C1C(=O)C[C@@H]2[C@@H](OCOC)C(C)(C)C[C@]12CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
The InChIKey is VWLLNBPJIGFMRV-DJSGYFEHSA-N. The full InChI is InChI=1S/C16H24O5/c1-10-12(17)6-11-14(21-9-19-4)15(2,3)8-16(10,11)7-13(18)20-5/h11,14H,1,6-9H2,2-5H3/t11-,14-,16-/m1/s1.
What are the key properties of methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate?
methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate has a molecular weight of 296.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate is sourced from PubChem (CID 14465190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).