(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

C28H41NO5Si — CID 44600349

About (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (PubChem CID 44600349) has the molecular formula C28H41NO5Si and a molecular weight of 499.72 g/mol. Its IUPAC name is (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.

Molecular Properties

• Compound Name: (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
• PubChem CID: 44600349
• Molecular Formula: C28H41NO5Si
• Molecular Weight: 499.72 g/mol
• Exact Mass: 499.28
• IUPAC Name: (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c3c1OC1C4(CC[C@@]5(O)C(C2)N(CC2CC2)CCC315)OCCO4
• InChI: InChI=1S/C28H41NO5Si/c1-25(2,3)35(4,5)34-20-9-8-19-16-21-27(30)10-11-28(31-14-15-32-28)24-26(27,22(19)23(20)33-24)12-13-29(21)17-18-6-7-18/h8-9,18,21,24,30H,6-7,10-17H2,1-5H3/t21?,24?,26?,27-/m1/s1
• InChIKey: CTIIBHABWCADBC-FXHKQXJISA-N
• XLogP: 4.38
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.72
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

The IUPAC name of (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (CID 44600349) is (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.

What is the SMILES notation for (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

The canonical SMILES for (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is CC(C)(C)[Si](C)(C)Oc1ccc2c3c1OC1C4(CC[C@@]5(O)C(C2)N(CC2CC2)CCC315)OCCO4.

What is the InChIKey of (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

The InChIKey is CTIIBHABWCADBC-FXHKQXJISA-N. The full InChI is InChI=1S/C28H41NO5Si/c1-25(2,3)35(4,5)34-20-9-8-19-16-21-27(30)10-11-28(31-14-15-32-28)24-26(27,22(19)23(20)33-24)12-13-29(21)17-18-6-7-18/h8-9,18,21,24,30H,6-7,10-17H2,1-5H3/t21?,24?,26?,27-/m1/s1.

What are the key properties of (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol has a molecular weight of 499.72 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is sourced from PubChem (CID 44600349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).