(1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol

C26H48O3Si2 — CID 101248715

About (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol

(1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol (PubChem CID 101248715) has the molecular formula C26H48O3Si2 and a molecular weight of 464.84 g/mol. Its IUPAC name is (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol
• PubChem CID: 101248715
• Molecular Formula: C26H48O3Si2
• Molecular Weight: 464.84 g/mol
• Exact Mass: 464.31
• IUPAC Name: (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol
• SMILES: CC(C)[Si](OC[C@@H](C)[C@@H]1C=C([C@H](O)[C@H](O)CC#C[Si](C)(C)C)C=CC1)(C(C)C)C(C)C
• InChI: InChI=1S/C26H48O3Si2/c1-19(2)31(20(3)4,21(5)6)29-18-22(7)23-13-11-14-24(17-23)26(28)25(27)15-12-16-30(8,9)10/h11,14,17,19-23,25-28H,13,15,18H2,1-10H3/t22-,23+,25-,26+/m1/s1
• InChIKey: KRPRMLCXRZTGMD-RYJQUDHMSA-N
• XLogP: 6.31
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.84
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol?

The IUPAC name of (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol (CID 101248715) is (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol.

What is the SMILES notation for (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol?

The canonical SMILES for (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol is CC(C)[Si](OC[C@@H](C)[C@@H]1C=C([C@H](O)[C@H](O)CC#C[Si](C)(C)C)C=CC1)(C(C)C)C(C)C.

What is the InChIKey of (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol?

The InChIKey is KRPRMLCXRZTGMD-RYJQUDHMSA-N. The full InChI is InChI=1S/C26H48O3Si2/c1-19(2)31(20(3)4,21(5)6)29-18-22(7)23-13-11-14-24(17-23)26(28)25(27)15-12-16-30(8,9)10/h11,14,17,19-23,25-28H,13,15,18H2,1-10H3/t22-,23+,25-,26+/m1/s1.

What are the key properties of (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol?

(1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol has a molecular weight of 464.84 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-5-trimethylsilyl-1-[(3S)-3-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexa-1,5-dien-1-yl]pent-4-yne-1,2-diol is sourced from PubChem (CID 101248715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).