[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate

C16H24O5 — CID 11130226

IUPAC[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
SMILESC=C1C[C@@H](OC)[C@@]2(C)C(=O)O[C@H](COC(=O)C(C)(C)C)[C@@H]12
InChIInChI=1S/C16H24O5/c1-9-7-11(19-6)16(5)12(9)10(21-14(16)18)8-20-13(17)15(2,3)4/h10-12H,1,7-8H2,2-6H3/t10-,11-,12-,16-/m1/s1
InChIKeyJSHUEKBQHUSILZ-DSZLRUIBSA-N
MW296.36 g/mol
LogP2.10
Rot. Bonds3

About [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate

[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11130226) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID11130226
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
SMILESC=C1C[C@@H](OC)[C@@]2(C)C(=O)O[C@H](COC(=O)C(C)(C)C)[C@@H]12
InChIInChI=1S/C16H24O5/c1-9-7-11(19-6)16(5)12(9)10(21-14(16)18)8-20-13(17)15(2,3)4/h10-12H,1,7-8H2,2-6H3/t10-,11-,12-,16-/m1/s1
InChIKeyJSHUEKBQHUSILZ-DSZLRUIBSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(3aS,4R,6aR)-3a-methoxy-4-(methoxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 137645893
(1R,4S,5S,8R,9S,12R)-4,12-Dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
CID 3035875
(8R)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
CID 5315200
4,12-Dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
CID 78171494
(1R,4S,5S,8R,9S)-4,12-dihydroxy-5-methyl-8-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,5]dodecan-11-one
CID 128455
ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841527
ethyl 2-[(1S,4S,5S,8S)-11-(tributylstannylmethylidene)-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984479
ethyl 2-[(1S,4S,5S,8S)-11-methylidene-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984488
ethyl 2-[(3aS,4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 11451881
(3aR,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3a,6a-dimethyl-6-methylidene-4,5-dihydro-1H-cyclopenta[c]furan-3-one
CID 57700939
(3aR,6aR)-5-ethyl-4-hydroxy-3a,6a-dimethyl-6-methylidene-4,5-dihydro-1H-cyclopenta[c]furan-3-one
CID 57700940
methyl 2-[(3aS,4R,5S,6aS)-4-hydroxy-3a,6a-dimethyl-6-methylidene-3-oxo-4,5-dihydro-1H-cyclopenta[c]furan-5-yl]acetate
CID 57700942

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate (CID 11130226) is [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate is C=C1C[C@@H](OC)[C@@]2(C)C(=O)O[C@H](COC(=O)C(C)(C)C)[C@@H]12.
What is the InChIKey of [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JSHUEKBQHUSILZ-DSZLRUIBSA-N. The full InChI is InChI=1S/C16H24O5/c1-9-7-11(19-6)16(5)12(9)10(21-14(16)18)8-20-13(17)15(2,3)4/h10-12H,1,7-8H2,2-6H3/t10-,11-,12-,16-/m1/s1.
What are the key properties of [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
[(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 296.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4R,6aS)-4-methoxy-3a-methyl-6-methylidene-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11130226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).