methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate

C29H38O14 — CID 95223103

About methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate

methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate (PubChem CID 95223103) has the molecular formula C29H38O14 and a molecular weight of 610.61 g/mol. Its IUPAC name is methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate
• PubChem CID: 95223103
• Molecular Formula: C29H38O14
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.23
• IUPAC Name: methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate
• SMILES: COC(=O)c1c(CC=C(C)C)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccccc2c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H38O14/c1-12(2)8-9-15-18(27(38)39-3)26(43-29-24(37)22(35)20(33)17(11-31)41-29)14-7-5-4-6-13(14)25(15)42-28-23(36)21(34)19(32)16(10-30)40-28/h4-8,16-17,19-24,28-37H,9-11H2,1-3H3/t16-,17-,19+,20+,21+,22+,23+,24+,28+,29+/m0/s1
• InChIKey: OZDABLANSWPSGY-MVGPQDICSA-N
• XLogP: -1.51
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate?

The IUPAC name of methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate (CID 95223103) is methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate.

What is the SMILES notation for methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate?

The canonical SMILES for methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate is COC(=O)c1c(CC=C(C)C)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c2ccccc2c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate?

The InChIKey is OZDABLANSWPSGY-MVGPQDICSA-N. The full InChI is InChI=1S/C29H38O14/c1-12(2)8-9-15-18(27(38)39-3)26(43-29-24(37)22(35)20(33)17(11-31)41-29)14-7-5-4-6-13(14)25(15)42-28-23(36)21(34)19(32)16(10-30)40-28/h4-8,16-17,19-24,28-37H,9-11H2,1-3H3/t16-,17-,19+,20+,21+,22+,23+,24+,28+,29+/m0/s1.

What are the key properties of methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate?

methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate has a molecular weight of 610.61 g/mol, XLogP of -1.51, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate is sourced from PubChem (CID 95223103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).