tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)

C32H66O25 — CID 172699455

About tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)

tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid) (PubChem CID 172699455) has the molecular formula C32H66O25 and a molecular weight of 850.85 g/mol. Its IUPAC name is tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid).

Molecular Properties

• Compound Name: tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)
• PubChem CID: 172699455
• Molecular Formula: C32H66O25
• Molecular Weight: 850.85 g/mol
• Exact Mass: 850.39
• IUPAC Name: tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)
• SMILES: C=CC(=O)O.C=CC(=O)O.C=CC(=O)O[C@@H](CO)[C@@H](CO)OCCC.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO
• InChI: InChI=1S/C10H18O5.4C4H10O4.2C3H4O2/c1-3-5-14-8(6-11)9(7-12)15-10(13)4-2;4*5-1-3(7)4(8)2-6;2*1-2-3(4)5/h4,8-9,11-12H,2-3,5-7H2,1H3;4*3-8H,1-2H2;2*2H,1H2,(H,4,5)/t8-,9+;4*3-,4+;;/m1....../s1
• InChIKey: CTNPSQWXVZECRS-LAQKWKLZSA-N
• XLogP: -8.85
• TPSA: 474.27 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.85
LogP ≤ 5	-8.85
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)?

The IUPAC name of tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid) (CID 172699455) is tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid).

What is the SMILES notation for tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)?

The canonical SMILES for tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O[C@@H](CO)[C@@H](CO)OCCC.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.OC[C@@H](O)[C@@H](O)CO.

What is the InChIKey of tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)?

The InChIKey is CTNPSQWXVZECRS-LAQKWKLZSA-N. The full InChI is InChI=1S/C10H18O5.4C4H10O4.2C3H4O2/c1-3-5-14-8(6-11)9(7-12)15-10(13)4-2;4*5-1-3(7)4(8)2-6;2*1-2-3(4)5/h4,8-9,11-12H,2-3,5-7H2,1H3;4*3-8H,1-2H2;2*2H,1H2,(H,4,5)/t8-,9+;4*3-,4+;;/m1....../s1.

What are the key properties of tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid)?

tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid) has a molecular weight of 850.85 g/mol, XLogP of -8.85, 22 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis((2S,3R)-butane-1,2,3,4-tetrol);[(2S,3R)-1,4-dihydroxy-3-propoxybutan-2-yl] prop-2-enoate;bis(prop-2-enoic acid) is sourced from PubChem (CID 172699455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).