methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate

C10H12O3 — CID 22828856

IUPACmethyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate
SMILESCOC(=O)C1=CO[C@H]2C=CC[C@H]2C1
InChIInChI=1S/C10H12O3/c1-12-10(11)8-5-7-3-2-4-9(7)13-6-8/h2,4,6-7,9H,3,5H2,1H3/t7-,9-/m0/s1
InChIKeyIEAHKICLRPMJEL-CBAPKCEASA-N
MW180.20 g/mol
LogP1.41
Rot. Bonds1

About methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate

methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate (PubChem CID 22828856) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate
PubChem CID22828856
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate
SMILESCOC(=O)C1=CO[C@H]2C=CC[C@H]2C1
InChIInChI=1S/C10H12O3/c1-12-10(11)8-5-7-3-2-4-9(7)13-6-8/h2,4,6-7,9H,3,5H2,1H3/t7-,9-/m0/s1
InChIKeyIEAHKICLRPMJEL-CBAPKCEASA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.41
H-Bond Donors ≤ 50
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 methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
The IUPAC name of methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate (CID 22828856) is methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate.
What is the SMILES notation for methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
The canonical SMILES for methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate is COC(=O)C1=CO[C@H]2C=CC[C@H]2C1.
What is the InChIKey of methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
The InChIKey is IEAHKICLRPMJEL-CBAPKCEASA-N. The full InChI is InChI=1S/C10H12O3/c1-12-10(11)8-5-7-3-2-4-9(7)13-6-8/h2,4,6-7,9H,3,5H2,1H3/t7-,9-/m0/s1.
What are the key properties of methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate?
methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate has a molecular weight of 180.20 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7aR)-4,4a,5,7a-tetrahydrocyclopenta[b]pyran-3-carboxylate is sourced from PubChem (CID 22828856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).