[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate

C15H22O7 — CID 11243933

IUPAC[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C15H22O7/c1-6-10(16)19-12-11-9(20-14(4,5)21-11)7-17-15(12)8-18-13(2,3)22-15/h6,9,11-12H,1,7-8H2,2-5H3/t9-,11-,12+,15+/m1/s1
InChIKeyLGHYEGIHZHZRPI-NYMYIZQJSA-N
MW314.33 g/mol
LogP1.11
Rot. Bonds2

About [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate

[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate (PubChem CID 11243933) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate
PubChem CID11243933
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C15H22O7/c1-6-10(16)19-12-11-9(20-14(4,5)21-11)7-17-15(12)8-18-13(2,3)22-15/h6,9,11-12H,1,7-8H2,2-5H3/t9-,11-,12+,15+/m1/s1
InChIKeyLGHYEGIHZHZRPI-NYMYIZQJSA-N
XLogP1.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate?
The IUPAC name of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate (CID 11243933) is [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate.
What is the SMILES notation for [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate?
The canonical SMILES for [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate is C=CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2.
What is the InChIKey of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate?
The InChIKey is LGHYEGIHZHZRPI-NYMYIZQJSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-10(16)19-12-11-9(20-14(4,5)21-11)7-17-15(12)8-18-13(2,3)22-15/h6,9,11-12H,1,7-8H2,2-5H3/t9-,11-,12+,15+/m1/s1.
What are the key properties of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate?
[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate has a molecular weight of 314.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] prop-2-enoate is sourced from PubChem (CID 11243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).