(1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol

C28H46O7Si — CID 11398320

About (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol

(1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol (PubChem CID 11398320) has the molecular formula C28H46O7Si and a molecular weight of 522.76 g/mol. Its IUPAC name is (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

• Compound Name: (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol
• PubChem CID: 11398320
• Molecular Formula: C28H46O7Si
• Molecular Weight: 522.76 g/mol
• Exact Mass: 522.30
• IUPAC Name: (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol
• SMILES: C=CCO[C@H]1[C@H](O)[C@H](OCCCCO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)O[C@H]1[C@@H]2OCc1ccccc1
• InChI: InChI=1S/C28H46O7Si/c1-8-16-30-23-22(29)24(31-17-12-13-18-33-36(6,7)28(3,4)5)27-25(26(23)34-20(2)35-27)32-19-21-14-10-9-11-15-21/h8-11,14-15,20,22-27,29H,1,12-13,16-19H2,2-7H3/t20?,22-,23-,24-,25-,26+,27-/m0/s1
• InChIKey: MRGFPVPMXDZJGX-SRERTFRFSA-N
• XLogP: 4.83
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol?

The IUPAC name of (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol (CID 11398320) is (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol.

What is the SMILES notation for (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol?

The canonical SMILES for (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol is C=CCO[C@H]1[C@H](O)[C@H](OCCCCO[Si](C)(C)C(C)(C)C)[C@@H]2OC(C)O[C@H]1[C@@H]2OCc1ccccc1.

What is the InChIKey of (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol?

The InChIKey is MRGFPVPMXDZJGX-SRERTFRFSA-N. The full InChI is InChI=1S/C28H46O7Si/c1-8-16-30-23-22(29)24(31-17-12-13-18-33-36(6,7)28(3,4)5)27-25(26(23)34-20(2)35-27)32-19-21-14-10-9-11-15-21/h8-11,14-15,20,22-27,29H,1,12-13,16-19H2,2-7H3/t20?,22-,23-,24-,25-,26+,27-/m0/s1.

What are the key properties of (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol?

(1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol has a molecular weight of 522.76 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6S,7R,8S,9R)-6-[4-[tert-butyl(dimethyl)silyl]oxybutoxy]-3-methyl-9-phenylmethoxy-8-prop-2-enoxy-2,4-dioxabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 11398320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).