(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H31NO10 — CID 169438113

About (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169438113) has the molecular formula C27H31NO10 and a molecular weight of 529.54 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 169438113
• Molecular Formula: C27H31NO10
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.19
• IUPAC Name: (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
• InChI: InChI=1S/C27H31NO10/c29-21-22(30)24(25(32)33)37-27(23(21)31)38-26(34)17-9-11-28(12-10-17)13-15-5-7-16(8-6-15)20-14-35-18-3-1-2-4-19(18)36-20/h1-8,17,20-24,27,29-31H,9-14H2,(H,32,33)/t20-,21-,22-,23+,24-,27?/m1/s1
• InChIKey: LCSVIIHQOJQMNR-FXHPKACESA-N
• XLogP: 0.85
• TPSA: 155.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169438113) is (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(OC1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1.

What is the InChIKey of (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LCSVIIHQOJQMNR-FXHPKACESA-N. The full InChI is InChI=1S/C27H31NO10/c29-21-22(30)24(25(32)33)37-27(23(21)31)38-26(34)17-9-11-28(12-10-17)13-15-5-7-16(8-6-15)20-14-35-18-3-1-2-4-19(18)36-20/h1-8,17,20-24,27,29-31H,9-14H2,(H,32,33)/t20-,21-,22-,23+,24-,27?/m1/s1.

What are the key properties of (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 529.54 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169438113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).