[(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate

C13H18O4 — CID 162411448

IUPAC[(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C2CCC3(OCCO3)[C@H]2C1
InChIInChI=1S/C13H18O4/c1-9(14)15-8-10-6-11-2-3-13(12(11)7-10)16-4-5-17-13/h6,10,12H,2-5,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyBRSQTNAIYACPLP-PWSUYJOCSA-N
MW238.28 g/mol
LogP1.65
Rot. Bonds2

About [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate

[(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate (PubChem CID 162411448) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate.

Molecular Properties

Compound Name[(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate
PubChem CID162411448
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=C2CCC3(OCCO3)[C@H]2C1
InChIInChI=1S/C13H18O4/c1-9(14)15-8-10-6-11-2-3-13(12(11)7-10)16-4-5-17-13/h6,10,12H,2-5,7-8H2,1H3/t10-,12+/m1/s1
InChIKeyBRSQTNAIYACPLP-PWSUYJOCSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-spiro[1,3-dioxolane-2,2'-3,4-dihydro-1H-naphthalene]-1'-ylethyl acetate
CID 582618
[(1S,4R)-4-(aminomethyl)cyclopent-2-en-1-yl]methyl acetate
CID 10877544
[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]methyl acetate
CID 15273291
6-oxaspiro[2.5]octan-2-ylmethyl acetate
CID 131042123
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
(6-oxo-5-phenyl-2,3-dihydropyran-3-yl)methyl acetate
CID 52940781
[(1S,4R)-4-acetamidocyclopent-2-en-1-yl]methyl acetate
CID 10867271
2-oxaspiro[4.5]decan-1-ylmethyl acetate
CID 102349423
(4-acetyloxyoxan-4-yl)methyl acetate
CID 909733
(2-oxooxolan-3-yl)methyl acetate
CID 12039852
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653

Frequently Asked Questions

What is the IUPAC name of [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate?
The IUPAC name of [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate (CID 162411448) is [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate.
What is the SMILES notation for [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate?
The canonical SMILES for [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate is CC(=O)OC[C@@H]1C=C2CCC3(OCCO3)[C@H]2C1.
What is the InChIKey of [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate?
The InChIKey is BRSQTNAIYACPLP-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)15-8-10-6-11-2-3-13(12(11)7-10)16-4-5-17-13/h6,10,12H,2-5,7-8H2,1H3/t10-,12+/m1/s1.
What are the key properties of [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate?
[(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate has a molecular weight of 238.28 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate is sourced from PubChem (CID 162411448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).