[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C31H42N2O12 — CID 68938067

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 68938067) has the molecular formula C31H42N2O12 and a molecular weight of 634.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 68938067
• Molecular Formula: C31H42N2O12
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.27
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCO)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C31H42N2O12/c1-16(2)26-24(14-22-9-10-23(13-17(22)3)39-12-8-11-34)30(33-32-26)45-31-29(43-21(7)38)28(42-20(6)37)27(41-19(5)36)25(44-31)15-40-18(4)35/h9-10,13,16,25,27-29,31,34H,8,11-12,14-15H2,1-7H3,(H,32,33)/t25-,27+,28+,29-,31+/m1/s1
• InChIKey: LEIXQUMIVDQJHX-AUNDWGALSA-N
• XLogP: 2.66
• TPSA: 181.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 68938067) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCO)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is LEIXQUMIVDQJHX-AUNDWGALSA-N. The full InChI is InChI=1S/C31H42N2O12/c1-16(2)26-24(14-22-9-10-23(13-17(22)3)39-12-8-11-34)30(33-32-26)45-31-29(43-21(7)38)28(42-20(6)37)27(41-19(5)36)25(44-31)15-40-18(4)35/h9-10,13,16,25,27-29,31,34H,8,11-12,14-15H2,1-7H3,(H,32,33)/t25-,27+,28+,29-,31+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 634.68 g/mol, XLogP of 2.66, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68938067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).