methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate

C9H10O5 — CID 44631542

IUPACmethyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate
SMILESCOC(=O)OC1C=CC2CC(=O)OC21
InChIInChI=1S/C9H10O5/c1-12-9(11)13-6-3-2-5-4-7(10)14-8(5)6/h2-3,5-6,8H,4H2,1H3
InChIKeyPOCFWDUYPIOUGS-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.64
Rot. Bonds1

About methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate

methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate (PubChem CID 44631542) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate.

Molecular Properties

Compound Namemethyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate
PubChem CID44631542
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namemethyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate
SMILESCOC(=O)OC1C=CC2CC(=O)OC21
InChIInChI=1S/C9H10O5/c1-12-9(11)13-6-3-2-5-4-7(10)14-8(5)6/h2-3,5-6,8H,4H2,1H3
InChIKeyPOCFWDUYPIOUGS-UHFFFAOYSA-N
XLogP0.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate?
The IUPAC name of methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate (CID 44631542) is methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate.
What is the SMILES notation for methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate?
The canonical SMILES for methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate is COC(=O)OC1C=CC2CC(=O)OC21.
What is the InChIKey of methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate?
The InChIKey is POCFWDUYPIOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-12-9(11)13-6-3-2-5-4-7(10)14-8(5)6/h2-3,5-6,8H,4H2,1H3.
What are the key properties of methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate?
methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate has a molecular weight of 198.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2-oxo-3,3a,6,6a-tetrahydrocyclopenta[b]furan-6-yl) carbonate is sourced from PubChem (CID 44631542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).