methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate

C15H20O8 — CID 101320303

IUPACmethyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate
SMILESCOC(=O)C12CCC3(CC1OC(=O)C2(C)OC(C)=O)OCCO3
InChIInChI=1S/C15H20O8/c1-9(16)23-13(2)11(17)22-10-8-14(20-6-7-21-14)4-5-15(10,13)12(18)19-3/h10H,4-8H2,1-3H3
InChIKeyOFYSQZHEUSDXPT-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.32
Rot. Bonds2

About methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate

methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate (PubChem CID 101320303) has the molecular formula C15H20O8 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate.

Molecular Properties

Compound Namemethyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate
PubChem CID101320303
Molecular FormulaC15H20O8
Molecular Weight328.32 g/mol
Exact Mass328.12
IUPAC Namemethyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate
SMILESCOC(=O)C12CCC3(CC1OC(=O)C2(C)OC(C)=O)OCCO3
InChIInChI=1S/C15H20O8/c1-9(16)23-13(2)11(17)22-10-8-14(20-6-7-21-14)4-5-15(10,13)12(18)19-3/h10H,4-8H2,1-3H3
InChIKeyOFYSQZHEUSDXPT-UHFFFAOYSA-N
XLogP0.32
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate?
The IUPAC name of methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate (CID 101320303) is methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate.
What is the SMILES notation for methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate?
The canonical SMILES for methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate is COC(=O)C12CCC3(CC1OC(=O)C2(C)OC(C)=O)OCCO3.
What is the InChIKey of methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate?
The InChIKey is OFYSQZHEUSDXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O8/c1-9(16)23-13(2)11(17)22-10-8-14(20-6-7-21-14)4-5-15(10,13)12(18)19-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate?
methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3'-acetyloxy-3'-methyl-2'-oxospiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1-benzofuran]-3'a-carboxylate is sourced from PubChem (CID 101320303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).