2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid

C30H50O15 — CID 163731125

About 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid

2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid (PubChem CID 163731125) has the molecular formula C30H50O15 and a molecular weight of 650.71 g/mol. Its IUPAC name is 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid
• PubChem CID: 163731125
• Molecular Formula: C30H50O15
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.31
• IUPAC Name: 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid
• SMILES: C=CC(=O)OC1C(O)C(OC(C)C)C(COCC(=O)O)OC1C(C)(C)C(C)OC1C(COCC(=O)O)OC(C(C)C)C(O)C1O
• InChI: InChI=1S/C30H50O15/c1-9-21(35)45-28-24(38)27(41-15(4)5)18(11-40-13-20(33)34)44-29(28)30(7,8)16(6)42-26-17(10-39-12-19(31)32)43-25(14(2)3)22(36)23(26)37/h9,14-18,22-29,36-38H,1,10-13H2,2-8H3,(H,31,32)(H,33,34)
• InChIKey: KZQCPJGQKIHHMT-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 216.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid?

The IUPAC name of 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid (CID 163731125) is 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid is C=CC(=O)OC1C(O)C(OC(C)C)C(COCC(=O)O)OC1C(C)(C)C(C)OC1C(COCC(=O)O)OC(C(C)C)C(O)C1O.

What is the InChIKey of 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid?

The InChIKey is KZQCPJGQKIHHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O15/c1-9-21(35)45-28-24(38)27(41-15(4)5)18(11-40-13-20(33)34)44-29(28)30(7,8)16(6)42-26-17(10-39-12-19(31)32)43-25(14(2)3)22(36)23(26)37/h9,14-18,22-29,36-38H,1,10-13H2,2-8H3,(H,31,32)(H,33,34).

What are the key properties of 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid?

2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid has a molecular weight of 650.71 g/mol, XLogP of 0.15, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[6-(carboxymethoxymethyl)-4-hydroxy-5-propan-2-yloxy-3-prop-2-enoyloxyoxan-2-yl]-3-methylbutan-2-yl]oxy-4,5-dihydroxy-6-propan-2-yloxan-2-yl]methoxy]acetic acid is sourced from PubChem (CID 163731125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).