(3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one

C30H42O8Si — CID 11341964

About (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one

(3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one (PubChem CID 11341964) has the molecular formula C30H42O8Si and a molecular weight of 558.74 g/mol. Its IUPAC name is (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
• PubChem CID: 11341964
• Molecular Formula: C30H42O8Si
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.26
• IUPAC Name: (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one
• SMILES: COc1ccc([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2COC(=O)[C@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc1OC
• InChI: InChI=1S/C30H42O8Si/c1-17(2)39(18(3)4,19(5)6)38-29(21-10-11-23(33-7)25(14-21)34-8)22-15-35-30(32)27(22)28(31)20-9-12-24-26(13-20)37-16-36-24/h9-14,17-19,22,27-29,31H,15-16H2,1-8H3/t22-,27-,28+,29+/m1/s1
• InChIKey: RBHXZVFBWPWQBN-BWUJXXCWSA-N
• XLogP: 6.19
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?

The IUPAC name of (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one (CID 11341964) is (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one.

What is the SMILES notation for (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?

The canonical SMILES for (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one is COc1ccc([C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2COC(=O)[C@H]2[C@@H](O)c2ccc3c(c2)OCO3)cc1OC.

What is the InChIKey of (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?

The InChIKey is RBHXZVFBWPWQBN-BWUJXXCWSA-N. The full InChI is InChI=1S/C30H42O8Si/c1-17(2)39(18(3)4,19(5)6)38-29(21-10-11-23(33-7)25(14-21)34-8)22-15-35-30(32)27(22)28(31)20-9-12-24-26(13-20)37-16-36-24/h9-14,17-19,22,27-29,31H,15-16H2,1-8H3/t22-,27-,28+,29+/m1/s1.

What are the key properties of (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one?

(3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one has a molecular weight of 558.74 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(R)-(3,4-dimethoxyphenyl)-tri(propan-2-yl)silyloxymethyl]oxolan-2-one is sourced from PubChem (CID 11341964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).