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

C21H22O5 — CID 70239803

IUPAC[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC1=C2C(=CC3=CC[C@H](OC(=O)c4ccco4)[C@H](C)[C@@]3(C)[C@H]2C)OC1=O
InChIInChI=1S/C21H22O5/c1-11-18-13(3)21(4)12(2)15(25-20(23)16-6-5-9-24-16)8-7-14(21)10-17(18)26-19(11)22/h5-7,9-10,12-13,15H,8H2,1-4H3/t12-,13-,15-,21-/m0/s1
InChIKeyKVHDPRMQNHVOHB-ZRXDILFYSA-N
MW354.40 g/mol
LogP4.18
Rot. Bonds2

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

[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate (PubChem CID 70239803) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
PubChem CID70239803
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
SMILESCC1=C2C(=CC3=CC[C@H](OC(=O)c4ccco4)[C@H](C)[C@@]3(C)[C@H]2C)OC1=O
InChIInChI=1S/C21H22O5/c1-11-18-13(3)21(4)12(2)15(25-20(23)16-6-5-9-24-16)8-7-14(21)10-17(18)26-19(11)22/h5-7,9-10,12-13,15H,8H2,1-4H3/t12-,13-,15-,21-/m0/s1
InChIKeyKVHDPRMQNHVOHB-ZRXDILFYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(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
[(4aS,5R,6S)-5-hydroxy-3,4a,5-trimethyl-2-oxo-6,7-dihydro-4H-benzo[f][1]benzofuran-6-yl] furan-2-carboxylate
CID 139814361
[(4aR,5R,6R,7R)-7-acetyloxy-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate
CID 70240436
[(3S,3aR,6S,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
CID 11872133
[(3S,3aS,6R,6aS)-6-(furan-2-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] furan-2-carboxylate
CID 7075036
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
[(4S,4aR,5S)-3,4a,5-trimethyl-2,7-dioxo-5,6-dihydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 132554816
cyclopentyl furan-2-carboxylate
CID 565207
[16-(furan-2-carbonyloxy)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] furan-2-carboxylate
CID 170936704
1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
CID 3900634
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(furan-2-carbonyloxy)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] furan-2-carboxylate
CID 25026602
[tert-butyl(dimethyl)silyl] furan-2-carboxylate
CID 580774

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The IUPAC name of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate (CID 70239803) is [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The canonical SMILES for [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate is CC1=C2C(=CC3=CC[C@H](OC(=O)c4ccco4)[C@H](C)[C@@]3(C)[C@H]2C)OC1=O.
What is the InChIKey of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
The InChIKey is KVHDPRMQNHVOHB-ZRXDILFYSA-N. The full InChI is InChI=1S/C21H22O5/c1-11-18-13(3)21(4)12(2)15(25-20(23)16-6-5-9-24-16)8-7-14(21)10-17(18)26-19(11)22/h5-7,9-10,12-13,15H,8H2,1-4H3/t12-,13-,15-,21-/m0/s1.
What are the key properties of [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate?
[(4R,4aR,5R,6S)-3,4,4a,5-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 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,5R,6S)-3,4,4a,5-tetramethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl] furan-2-carboxylate is sourced from PubChem (CID 70239803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).