1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione

C26H26N2O5 — CID 10837093

IUPAC1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@]3(OCc4ccccc4)C=C[C@@H](OCc4ccccc4)[C@H]3O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H26N2O5/c1-18-15-28(25(30)27-24(18)29)22-14-26(32-17-20-10-6-3-7-11-20)13-12-21(23(26)33-22)31-16-19-8-4-2-5-9-19/h2-13,15,21-23H,14,16-17H2,1H3,(H,27,29,30)/t21-,22-,23-,26+/m1/s1
InChIKeyFEQAACQCHSWLAU-FCBCXNLDSA-N
MW446.50 g/mol
LogP3.24
Rot. Bonds7

About 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10837093) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10837093
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@]3(OCc4ccccc4)C=C[C@@H](OCc4ccccc4)[C@H]3O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H26N2O5/c1-18-15-28(25(30)27-24(18)29)22-14-26(32-17-20-10-6-3-7-11-20)13-12-21(23(26)33-22)31-16-19-8-4-2-5-9-19/h2-13,15,21-23H,14,16-17H2,1H3,(H,27,29,30)/t21-,22-,23-,26+/m1/s1
InChIKeyFEQAACQCHSWLAU-FCBCXNLDSA-N
XLogP3.24
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3aR,4R,5S,6R,6aR)-4,5-dihydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10896129
5-methyl-1-[(2R,4R)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54768279
1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11037272
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
1-[(2R,3R,3aS,6R,6aR)-3-hydroxy-3a,6-bis(phenylmethoxy)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139092300
5-methyl-1-[(1R,2R,4R,5S)-1-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]pyrimidine-2,4-dione
CID 11487746
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
[(2S,3aR,4R,6R,6aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a-phenylmethoxy-4-(phenylmethoxymethyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]methyl acetate
CID 10578272
1-[(2R,3aR,6R,6aR)-3a,6-dihydroxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11459791
1-[(2S,3aS,5R,6R)-6-methoxy-5-(methoxymethyl)-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101332909
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10837093) is 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@]3(OCc4ccccc4)C=C[C@@H](OCc4ccccc4)[C@H]3O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is FEQAACQCHSWLAU-FCBCXNLDSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-18-15-28(25(30)27-24(18)29)22-14-26(32-17-20-10-6-3-7-11-20)13-12-21(23(26)33-22)31-16-19-8-4-2-5-9-19/h2-13,15,21-23H,14,16-17H2,1H3,(H,27,29,30)/t21-,22-,23-,26+/m1/s1.
What are the key properties of 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 446.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,6R,6aR)-3a,6-bis(phenylmethoxy)-2,3,6,6a-tetrahydrocyclopenta[b]furan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10837093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).