[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

C33H56O11 — CID 102091840

About [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102091840) has the molecular formula C33H56O11 and a molecular weight of 628.80 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 102091840
• Molecular Formula: C33H56O11
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.38
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC[C@@H](O)[C@H](C)/C=C\O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C33H56O11/c1-15-20(34)19(2)16-17-39-25-24(44-29(38)33(12,13)14)23(43-28(37)32(9,10)11)22(42-27(36)31(6,7)8)21(41-25)18-40-26(35)30(3,4)5/h16-17,19-25,34H,15,18H2,1-14H3/b17-16-/t19-,20-,21-,22-,23+,24-,25-/m1/s1
• InChIKey: PBEIYUINXKTTCI-FMINIDBOSA-N
• XLogP: 5.11
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102091840) is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC[C@@H](O)[C@H](C)/C=C\O[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is PBEIYUINXKTTCI-FMINIDBOSA-N. The full InChI is InChI=1S/C33H56O11/c1-15-20(34)19(2)16-17-39-25-24(44-29(38)33(12,13)14)23(43-28(37)32(9,10)11)22(42-27(36)31(6,7)8)21(41-25)18-40-26(35)30(3,4)5/h16-17,19-25,34H,15,18H2,1-14H3/b17-16-/t19-,20-,21-,22-,23+,24-,25-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 628.80 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(Z,3R,4R)-4-hydroxy-3-methylhex-1-enoxy]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102091840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).