(2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol

C26H54O5Si2 — CID 100966710

About (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol

(2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol (PubChem CID 100966710) has the molecular formula C26H54O5Si2 and a molecular weight of 502.89 g/mol. Its IUPAC name is (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol.

Molecular Properties

• Compound Name: (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
• PubChem CID: 100966710
• Molecular Formula: C26H54O5Si2
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.35
• IUPAC Name: (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol
• SMILES: CC(C)[Si](OC[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)C=C[C@H]1O)(C(C)C)C(C)C
• InChI: InChI=1S/C26H54O5Si2/c1-17(2)32(18(3)4,19(5)6)29-15-25-23(27)13-14-24(28)26(31-25)16-30-33(20(7)8,21(9)10)22(11)12/h13-14,17-28H,15-16H2,1-12H3/t23-,24+,25+,26-
• InChIKey: JTVSIUHUSWPAGC-FATVKVNYSA-N
• XLogP: 6.42
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?

The IUPAC name of (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol (CID 100966710) is (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol.

What is the SMILES notation for (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?

The canonical SMILES for (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol is CC(C)[Si](OC[C@@H]1O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](O)C=C[C@H]1O)(C(C)C)C(C)C.

What is the InChIKey of (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?

The InChIKey is JTVSIUHUSWPAGC-FATVKVNYSA-N. The full InChI is InChI=1S/C26H54O5Si2/c1-17(2)32(18(3)4,19(5)6)29-15-25-23(27)13-14-24(28)26(31-25)16-30-33(20(7)8,21(9)10)22(11)12/h13-14,17-28H,15-16H2,1-12H3/t23-,24+,25+,26-.

What are the key properties of (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol?

(2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol has a molecular weight of 502.89 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6S,7R)-2,7-bis[tri(propan-2-yl)silyloxymethyl]-2,3,6,7-tetrahydrooxepine-3,6-diol is sourced from PubChem (CID 100966710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).