2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate

C40H46N2O8 — CID 20774240

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate (PubChem CID 20774240) has the molecular formula C40H46N2O8 and a molecular weight of 682.81 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate
• PubChem CID: 20774240
• Molecular Formula: C40H46N2O8
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.33
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate
• SMILES: CC(C)CN(Cc1ccc2c(c1)OCO2)CC(O)C(Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)OC1COC2OCCC12
• InChI: InChI=1S/C40H46N2O8/c1-26(2)20-42(21-28-10-14-36-37(19-28)49-25-48-36)22-35(43)34(41-40(44)50-38-24-47-39-33(38)15-16-45-39)18-27-8-12-32(13-9-27)46-23-29-7-11-30-5-3-4-6-31(30)17-29/h3-14,17,19,26,33-35,38-39,43H,15-16,18,20-25H2,1-2H3,(H,41,44)
• InChIKey: KMQDZPGKNXAWGV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate (CID 20774240) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate is CC(C)CN(Cc1ccc2c(c1)OCO2)CC(O)C(Cc1ccc(OCc2ccc3ccccc3c2)cc1)NC(=O)OC1COC2OCCC12.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate?

The InChIKey is KMQDZPGKNXAWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O8/c1-26(2)20-42(21-28-10-14-36-37(19-28)49-25-48-36)22-35(43)34(41-40(44)50-38-24-47-39-33(38)15-16-45-39)18-27-8-12-32(13-9-27)46-23-29-7-11-30-5-3-4-6-31(30)17-29/h3-14,17,19,26,33-35,38-39,43H,15-16,18,20-25H2,1-2H3,(H,41,44).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate has a molecular weight of 682.81 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(naphthalen-2-ylmethoxy)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 20774240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).