[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate

C21H22O5 — CID 70237490

IUPAC[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)c4ccco4)[C@@H]3C)C(C)=C2OC1=O
InChIInChI=1S/C21H22O5/c1-11-14-10-21(4)13(3)16(25-20(23)17-6-5-9-24-17)8-7-15(21)12(2)18(14)26-19(11)22/h5-7,9,13,16H,8,10H2,1-4H3/t13-,16-,21+/m0/s1
InChIKeyNBBAPEKZXDEKRJ-UYTHQXMGSA-N
MW354.40 g/mol
LogP4.33
Rot. Bonds2

About [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate

[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate (PubChem CID 70237490) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
PubChem CID70237490
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)c4ccco4)[C@@H]3C)C(C)=C2OC1=O
InChIInChI=1S/C21H22O5/c1-11-14-10-21(4)13(3)16(25-20(23)17-6-5-9-24-17)8-7-15(21)12(2)18(14)26-19(11)22/h5-7,9,13,16H,8,10H2,1-4H3/t13-,16-,21+/m0/s1
InChIKeyNBBAPEKZXDEKRJ-UYTHQXMGSA-N
XLogP4.33
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The IUPAC name of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate (CID 70237490) is [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The canonical SMILES for [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate is CC1=C2C[C@@]3(C)C(=CC[C@H](OC(=O)c4ccco4)[C@@H]3C)C(C)=C2OC1=O.
What is the InChIKey of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The InChIKey is NBBAPEKZXDEKRJ-UYTHQXMGSA-N. The full InChI is InChI=1S/C21H22O5/c1-11-14-10-21(4)13(3)16(25-20(23)17-6-5-9-24-17)8-7-15(21)12(2)18(14)26-19(11)22/h5-7,9,13,16H,8,10H2,1-4H3/t13-,16-,21+/m0/s1.
What are the key properties of [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
[(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5R,6S)-3,4a,5,9-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate is sourced from PubChem (CID 70237490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).