methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

C10H12O3 — CID 134981106

IUPACmethyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(C)O[C@H]2C=CC[C@@H]12
InChIInChI=1S/C10H12O3/c1-6-9(10(11)12-2)7-4-3-5-8(7)13-6/h3,5,7-8H,4H2,1-2H3/t7-,8+/m1/s1
InChIKeyZCJCQHFFMTYSPD-SFYZADRCSA-N
MW180.20 g/mol
LogP1.41
Rot. Bonds1

About methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate

methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (PubChem CID 134981106) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
PubChem CID134981106
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate
SMILESCOC(=O)C1=C(C)O[C@H]2C=CC[C@@H]12
InChIInChI=1S/C10H12O3/c1-6-9(10(11)12-2)7-4-3-5-8(7)13-6/h3,5,7-8H,4H2,1-2H3/t7-,8+/m1/s1
InChIKeyZCJCQHFFMTYSPD-SFYZADRCSA-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'}

Analyze methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate with MolForge

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Related Compounds

2H-Cyclopenta(b)furan-2-one, 3-((((2S)-2,5-dihydro-4-methyl-5-oxo-2-furanyl)oxy)methylene)-3,3a,4,6a-tetrahydro-, (3E,3aS,6aS)-
CID 3036801
Strigol deriv
CID 5358842
Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
3-Furancarboxylic acid, 5-ethenyl-4,5-dihydro-2-methyl-, methyl ester
CID 11829832
Ethyl 5-ethenyl-2-methyl-4,5-dihydrofuran-3-carboxylate
CID 12573427
4-Carbethoxy-2-(2-methyl-1-propenyl)-3,3,5-trimethyl-2,3-dihydrofuran
CID 14912371
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
Methyl 5-but-3-ynyl-2-ethenyl-2,3-dihydrofuran-4-carboxylate
CID 24946865
Ethanone, 1-[(3aS,6aS)-3a,6a-dihydro-2-methyl-4H-cyclopenta[b]furan-3-yl]-
CID 45086292
dimethyl 6a-methyl-3aH-furo[2,3-b]furan-4,5-dicarboxylate
CID 76453084
methyl (3aS,6aS)-5-(2-methoxy-2-oxoethyl)-3a,6a-dihydrofuro[3,2-b]furan-6-carboxylate
CID 101395708

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate (CID 134981106) is methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is COC(=O)C1=C(C)O[C@H]2C=CC[C@@H]12.
What is the InChIKey of methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
The InChIKey is ZCJCQHFFMTYSPD-SFYZADRCSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-9(10(11)12-2)7-4-3-5-8(7)13-6/h3,5,7-8H,4H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate?
methyl (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-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 (3aS,6aS)-2-methyl-4,6a-dihydro-3aH-cyclopenta[b]furan-3-carboxylate is sourced from PubChem (CID 134981106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).