1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione

C35H40N2O7Si — CID 10746556

About 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione

1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10746556) has the molecular formula C35H40N2O7Si and a molecular weight of 628.80 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10746556
• Molecular Formula: C35H40N2O7Si
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.26
• IUPAC Name: 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@]23CC[Si](C)(C)O[C@H]2C[C@H](n2cc(C)c(=O)[nH]c2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H40N2O7Si/c1-24-22-37(33(39)36-32(24)38)31-21-30-34(43-31,19-20-45(4,5)44-30)23-42-35(25-9-7-6-8-10-25,26-11-15-28(40-2)16-12-26)27-13-17-29(41-3)18-14-27/h6-18,22,30-31H,19-21,23H2,1-5H3,(H,36,38,39)/t30-,31+,34+/m0/s1
• InChIKey: MNNWKDSXUFABJE-BEJSXWRTSA-N
• XLogP: 5.52
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione (CID 10746556) is 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@]23CC[Si](C)(C)O[C@H]2C[C@H](n2cc(C)c(=O)[nH]c2=O)O3)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is MNNWKDSXUFABJE-BEJSXWRTSA-N. The full InChI is InChI=1S/C35H40N2O7Si/c1-24-22-37(33(39)36-32(24)38)31-21-30-34(43-31,19-20-45(4,5)44-30)23-42-35(25-9-7-6-8-10-25,26-11-15-28(40-2)16-12-26)27-13-17-29(41-3)18-14-27/h6-18,22,30-31H,19-21,23H2,1-5H3,(H,36,38,39)/t30-,31+,34+/m0/s1.

What are the key properties of 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione?

1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 628.80 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7aS)-4a-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3H-furo[2,3-e]oxasilin-6-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10746556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).