phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate

C16H18O5 — CID 22831833

IUPACphenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate
SMILESC=C[C@H]1OC2OC(C)(C)OC2[C@H]1C(=O)Oc1ccccc1
InChIInChI=1S/C16H18O5/c1-4-11-12(13-15(19-11)21-16(2,3)20-13)14(17)18-10-8-6-5-7-9-10/h4-9,11-13,15H,1H2,2-3H3/t11-,12+,13?,15?/m1/s1
InChIKeyQXLXWUIPTLQVRE-ATAKMUTHSA-N
MW290.31 g/mol
LogP2.27
Rot. Bonds3

About phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate

phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate (PubChem CID 22831833) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Namephenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate
PubChem CID22831833
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Namephenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate
SMILESC=C[C@H]1OC2OC(C)(C)OC2[C@H]1C(=O)Oc1ccccc1
InChIInChI=1S/C16H18O5/c1-4-11-12(13-15(19-11)21-16(2,3)20-13)14(17)18-10-8-6-5-7-9-10/h4-9,11-13,15H,1H2,2-3H3/t11-,12+,13?,15?/m1/s1
InChIKeyQXLXWUIPTLQVRE-ATAKMUTHSA-N
XLogP2.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11863747
(4-methoxyphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11901353
(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 40837295
naphthalen-2-yl (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888676
naphthalen-2-yl (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888673
naphthalen-2-yl (1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 124762801
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 580412
(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888679
(3aR,5S,6R,6aR)-6-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11224080
(2-methoxycarbonylphenyl) (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888677
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate?
The IUPAC name of phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate (CID 22831833) is phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate?
The canonical SMILES for phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate is C=C[C@H]1OC2OC(C)(C)OC2[C@H]1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate?
The InChIKey is QXLXWUIPTLQVRE-ATAKMUTHSA-N. The full InChI is InChI=1S/C16H18O5/c1-4-11-12(13-15(19-11)21-16(2,3)20-13)14(17)18-10-8-6-5-7-9-10/h4-9,11-13,15H,1H2,2-3H3/t11-,12+,13?,15?/m1/s1.
What are the key properties of phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate?
phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (5R,6S)-5-ethenyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 22831833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).