2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid

C13H18O4 — CID 162411123

IUPAC2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid
SMILESC=C1C[C@H]2[C@H](CCC23OCCO3)[C@H]1CC(=O)O
InChIInChI=1S/C13H18O4/c1-8-6-11-9(10(8)7-12(14)15)2-3-13(11)16-4-5-17-13/h9-11H,1-7H2,(H,14,15)/t9-,10+,11+/m1/s1
InChIKeyYZPIQWHOBRYOEU-VWYCJHECSA-N
MW238.28 g/mol
LogP1.81
Rot. Bonds2

About 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid

2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid (PubChem CID 162411123) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid
PubChem CID162411123
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid
SMILESC=C1C[C@H]2[C@H](CCC23OCCO3)[C@H]1CC(=O)O
InChIInChI=1S/C13H18O4/c1-8-6-11-9(10(8)7-12(14)15)2-3-13(11)16-4-5-17-13/h9-11H,1-7H2,(H,14,15)/t9-,10+,11+/m1/s1
InChIKeyYZPIQWHOBRYOEU-VWYCJHECSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid?
The IUPAC name of 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid (CID 162411123) is 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid is C=C1C[C@H]2[C@H](CCC23OCCO3)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid?
The InChIKey is YZPIQWHOBRYOEU-VWYCJHECSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-6-11-9(10(8)7-12(14)15)2-3-13(11)16-4-5-17-13/h9-11H,1-7H2,(H,14,15)/t9-,10+,11+/m1/s1.
What are the key properties of 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid?
2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid has a molecular weight of 238.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,6aR)-2-methylidenespiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]acetic acid is sourced from PubChem (CID 162411123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).