2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid

C16H24O8 — CID 177440738

IUPAC2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1(O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C16H24O8/c1-6-9(12(17)18)16(19)11-10(22-14(4,5)23-11)7-20-15(16)8-21-13(2,3)24-15/h6,9-11,19H,1,7-8H2,2-5H3,(H,17,18)/t9?,10-,11-,15+,16?/m1/s1
InChIKeyJEPHVHDRAPKDDN-GWRRSRMLSA-N
MW344.36 g/mol
LogP0.63
Rot. Bonds3

About 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid

2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid (PubChem CID 177440738) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid.

Molecular Properties

Compound Name2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid
PubChem CID177440738
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1(O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C16H24O8/c1-6-9(12(17)18)16(19)11-10(22-14(4,5)23-11)7-20-15(16)8-21-13(2,3)24-15/h6,9-11,19H,1,7-8H2,2-5H3,(H,17,18)/t9?,10-,11-,15+,16?/m1/s1
InChIKeyJEPHVHDRAPKDDN-GWRRSRMLSA-N
XLogP0.63
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid?
The IUPAC name of 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid (CID 177440738) is 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid.
What is the SMILES notation for 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid?
The canonical SMILES for 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid is C=CC(C(=O)O)C1(O)[C@@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2.
What is the InChIKey of 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid?
The InChIKey is JEPHVHDRAPKDDN-GWRRSRMLSA-N. The full InChI is InChI=1S/C16H24O8/c1-6-9(12(17)18)16(19)11-10(22-14(4,5)23-11)7-20-15(16)8-21-13(2,3)24-15/h6,9-11,19H,1,7-8H2,2-5H3,(H,17,18)/t9?,10-,11-,15+,16?/m1/s1.
What are the key properties of 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid?
2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid has a molecular weight of 344.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'aR,4S,7'aR)-7'-hydroxy-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-yl]but-3-enoic acid is sourced from PubChem (CID 177440738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).