(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]

C27H31NO5 — CID 129172721

About (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]

(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] (PubChem CID 129172721) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline].

Molecular Properties

• Compound Name: (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
• PubChem CID: 129172721
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
• SMILES: CO[C@@]12CCC3(OCCO3)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4C31CCN(C)[C@@H]2C5
• InChI: InChI=1S/C27H31NO5/c1-28-13-12-25-22-19-8-9-20(30-17-18-6-4-3-5-7-18)23(22)33-24(25)27(31-14-15-32-27)11-10-26(25,29-2)21(28)16-19/h3-9,21,24H,10-17H2,1-2H3/t21-,24-,25?,26-/m1/s1
• InChIKey: JWDNGHGDUCLBOA-VBZPYMABSA-N
• XLogP: 3.45
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?

The IUPAC name of (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] (CID 129172721) is (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline].

What is the SMILES notation for (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?

The canonical SMILES for (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] is CO[C@@]12CCC3(OCCO3)[C@@H]3Oc4c(OCc5ccccc5)ccc5c4C31CCN(C)[C@@H]2C5.

What is the InChIKey of (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?

The InChIKey is JWDNGHGDUCLBOA-VBZPYMABSA-N. The full InChI is InChI=1S/C27H31NO5/c1-28-13-12-25-22-19-8-9-20(30-17-18-6-4-3-5-7-18)23(22)33-24(25)27(31-14-15-32-27)11-10-26(25,29-2)21(28)16-19/h3-9,21,24H,10-17H2,1-2H3/t21-,24-,25?,26-/m1/s1.

What are the key properties of (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?

(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] has a molecular weight of 449.55 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] is sourced from PubChem (CID 129172721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).