ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate

C14H20O3 — CID 162418840

IUPACethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@]13OC=C[C@H]3CC2
InChIInChI=1S/C14H20O3/c1-2-16-12(15)13-7-3-4-8-14(13)11(5-9-13)6-10-17-14/h6,10-11H,2-5,7-9H2,1H3/t11-,13+,14+/m1/s1
InChIKeyDBSNRRJXOIEKLH-XBFCOCLRSA-N
MW236.31 g/mol
LogP2.80
Rot. Bonds2

About ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate

ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate (PubChem CID 162418840) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate
PubChem CID162418840
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@]13OC=C[C@H]3CC2
InChIInChI=1S/C14H20O3/c1-2-16-12(15)13-7-3-4-8-14(13)11(5-9-13)6-10-17-14/h6,10-11H,2-5,7-9H2,1H3/t11-,13+,14+/m1/s1
InChIKeyDBSNRRJXOIEKLH-XBFCOCLRSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate with MolForge

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Related Compounds

ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
methyl (3aS,6aS)-6a-but-3-enyl-2-methyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135039870
ethyl (3aR,7aS)-1-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 135057177
methyl (3aR,6aS,9aS)-4,5,6,7,8,9-hexahydro-3aH-cyclopenta[h][1]benzofuran-6a-carboxylate
CID 162418950
(3aS,6S,6aR)-6a-methylspiro[4,5-dihydro-3aH-cyclopenta[b]furan-6,3'-oxolane]-2'-one
CID 162418951
methyl (3aS,7S,7aS)-7-ethenyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 11345117
Ethyl 7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285079
Ethyl 10,10-dimethyl-6-oxaspiro[4.5]dec-7-ene-4-carboxylate
CID 15352877
ethyl (3aR,7aS)-3-oxo-3a-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-indene-2-carboxylate
CID 25131458
ethyl (2R,3aR,7aS)-3-oxo-2,3a-bis(prop-2-enyl)-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
CID 25131802

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate?
The IUPAC name of ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate (CID 162418840) is ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate.
What is the SMILES notation for ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate?
The canonical SMILES for ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate is CCOC(=O)[C@@]12CCCC[C@@]13OC=C[C@H]3CC2.
What is the InChIKey of ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate?
The InChIKey is DBSNRRJXOIEKLH-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H20O3/c1-2-16-12(15)13-7-3-4-8-14(13)11(5-9-13)6-10-17-14/h6,10-11H,2-5,7-9H2,1H3/t11-,13+,14+/m1/s1.
What are the key properties of ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate?
ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5aR,9aS)-4,5,6,7,8,9-hexahydro-3aH-indeno[7a,1-b]furan-5a-carboxylate is sourced from PubChem (CID 162418840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).