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

C14H18O8 — CID 70422746

IUPAC[(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate
SMILESCOC(=O)OC1C(=O)C[C@H]2CC3(C[C@@]12OC(C)=O)OCCO3
InChIInChI=1S/C14H18O8/c1-8(15)22-14-7-13(19-3-4-20-13)6-9(14)5-10(16)11(14)21-12(17)18-2/h9,11H,3-7H2,1-2H3/t9-,11?,14-/m0/s1
InChIKeyZYLLENDEZMNHFJ-SPDZDTJJSA-N
MW314.29 g/mol
LogP0.57
Rot. Bonds2

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

[(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate (PubChem CID 70422746) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate.

Molecular Properties

Compound Name[(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate
PubChem CID70422746
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name[(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate
SMILESCOC(=O)OC1C(=O)C[C@H]2CC3(C[C@@]12OC(C)=O)OCCO3
InChIInChI=1S/C14H18O8/c1-8(15)22-14-7-13(19-3-4-20-13)6-9(14)5-10(16)11(14)21-12(17)18-2/h9,11H,3-7H2,1-2H3/t9-,11?,14-/m0/s1
InChIKeyZYLLENDEZMNHFJ-SPDZDTJJSA-N
XLogP0.57
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate?
The IUPAC name of [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate (CID 70422746) is [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate.
What is the SMILES notation for [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate?
The canonical SMILES for [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate is COC(=O)OC1C(=O)C[C@H]2CC3(C[C@@]12OC(C)=O)OCCO3.
What is the InChIKey of [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate?
The InChIKey is ZYLLENDEZMNHFJ-SPDZDTJJSA-N. The full InChI is InChI=1S/C14H18O8/c1-8(15)22-14-7-13(19-3-4-20-13)6-9(14)5-10(16)11(14)21-12(17)18-2/h9,11H,3-7H2,1-2H3/t9-,11?,14-/m0/s1.
What are the key properties of [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate?
[(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate has a molecular weight of 314.29 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aS,6'aS)-4'-methoxycarbonyloxy-5'-oxospiro[1,3-dioxolane-2,2'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl] acetate is sourced from PubChem (CID 70422746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).