(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C43H53NO5Si — CID 23834402

About (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834402) has the molecular formula C43H53NO5Si and a molecular weight of 691.99 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23834402
• Molecular Formula: C43H53NO5Si
• Molecular Weight: 691.99 g/mol
• Exact Mass: 691.37
• IUPAC Name: (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(CCC)C(=O)[C@H]12
• InChI: InChI=1S/C43H53NO5Si/c1-6-15-30(25-31-16-14-17-33(45)26-31)22-23-38-39-32(27-36-40(37(39)29-48-38)42(47)44(24-7-2)41(36)46)28-49-50(43(3,4)5,34-18-10-8-11-19-34)35-20-12-9-13-21-35/h8-14,16-21,25-26,36-38,40,45H,6-7,15,22-24,27-29H2,1-5H3/b30-25+/t36-,37+,38-,40-/m1/s1
• InChIKey: WTBWHDKWGOZNGL-VCHFSTFSSA-N
• XLogP: 7.66
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.99
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834402) is (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H]1C(=O)N(CCC)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is WTBWHDKWGOZNGL-VCHFSTFSSA-N. The full InChI is InChI=1S/C43H53NO5Si/c1-6-15-30(25-31-16-14-17-33(45)26-31)22-23-38-39-32(27-36-40(37(39)29-48-38)42(47)44(24-7-2)41(36)46)28-49-50(43(3,4)5,34-18-10-8-11-19-34)35-20-12-9-13-21-35/h8-14,16-21,25-26,36-38,40,45H,6-7,15,22-24,27-29H2,1-5H3/b30-25+/t36-,37+,38-,40-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 691.99 g/mol, XLogP of 7.66, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).