tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate

C16H24O5 — CID 134832471

IUPACtert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
SMILESC/C=C/[C@H]1[C@H](C(=O)OC(C)(C)C)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H24O5/c1-7-8-9-10(14(18)21-15(2,3)4)11(17)13-12(9)19-16(5,6)20-13/h7-10,12-13H,1-6H3/b8-7+/t9-,10-,12-,13+/m0/s1
InChIKeyHTCKLNAQENNZIQ-AJTIARLFSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate

tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate (PubChem CID 134832471) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
PubChem CID134832471
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nametert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate
SMILESC/C=C/[C@H]1[C@H](C(=O)OC(C)(C)C)C(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C16H24O5/c1-7-8-9-10(14(18)21-15(2,3)4)11(17)13-12(9)19-16(5,6)20-13/h7-10,12-13H,1-6H3/b8-7+/t9-,10-,12-,13+/m0/s1
InChIKeyHTCKLNAQENNZIQ-AJTIARLFSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
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 tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate (CID 134832471) is tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate is C/C=C/[C@H]1[C@H](C(=O)OC(C)(C)C)C(=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
The InChIKey is HTCKLNAQENNZIQ-AJTIARLFSA-N. The full InChI is InChI=1S/C16H24O5/c1-7-8-9-10(14(18)21-15(2,3)4)11(17)13-12(9)19-16(5,6)20-13/h7-10,12-13H,1-6H3/b8-7+/t9-,10-,12-,13+/m0/s1.
What are the key properties of tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate?
tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5S,6S,6aS)-2,2-dimethyl-4-oxo-6-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 134832471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).