prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate

C16H22O5 — CID 11033722

IUPACprop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate
SMILESC=CCOC(=O)C1C(=O)C[C@H]2[C@@H]1CCC21O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C16H22O5/c1-4-7-19-15(18)14-11-5-6-16(12(11)8-13(14)17)20-9(2)10(3)21-16/h4,9-12,14H,1,5-8H2,2-3H3/t9-,10-,11+,12+,14?/m1/s1
InChIKeyWWYLQNOOWSIXCB-MKURHVDASA-N
MW294.35 g/mol
LogP1.85
Rot. Bonds3

About prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate

prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate (PubChem CID 11033722) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate
PubChem CID11033722
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Nameprop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate
SMILESC=CCOC(=O)C1C(=O)C[C@H]2[C@@H]1CCC21O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C16H22O5/c1-4-7-19-15(18)14-11-5-6-16(12(11)8-13(14)17)20-9(2)10(3)21-16/h4,9-12,14H,1,5-8H2,2-3H3/t9-,10-,11+,12+,14?/m1/s1
InChIKeyWWYLQNOOWSIXCB-MKURHVDASA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate?
The IUPAC name of prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate (CID 11033722) is prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate?
The canonical SMILES for prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate is C=CCOC(=O)C1C(=O)C[C@H]2[C@@H]1CCC21O[C@H](C)[C@@H](C)O1.
What is the InChIKey of prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate?
The InChIKey is WWYLQNOOWSIXCB-MKURHVDASA-N. The full InChI is InChI=1S/C16H22O5/c1-4-7-19-15(18)14-11-5-6-16(12(11)8-13(14)17)20-9(2)10(3)21-16/h4,9-12,14H,1,5-8H2,2-3H3/t9-,10-,11+,12+,14?/m1/s1.
What are the key properties of prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate?
prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate is sourced from PubChem (CID 11033722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).