2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid

C30H41NO9 — CID 162833316

IUPAC2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
SMILESCOc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)CC[C@@H]4CC(=O)O)c3)O2)ccc1O
InChIInChI=1S/C30H41NO9/c1-17-4-7-19(13-29(34)35)23(31-17)16-39-28-12-20(11-27(38-3)30(28)36)25-15-21(32)14-22(40-25)8-5-18-6-9-24(33)26(10-18)37-2/h6,9-12,17,19,21-23,25,31-33,36H,4-5,7-8,13-16H2,1-3H3,(H,34,35)/t17-,19-,21+,22+,23+,25+/m1/s1
InChIKeyBSRZYEOTCWBFRN-QQSORAOJSA-N
MW559.66 g/mol
LogP3.94
Rot. Bonds11

About 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid

2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid (PubChem CID 162833316) has the molecular formula C30H41NO9 and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
PubChem CID162833316
Molecular FormulaC30H41NO9
Molecular Weight559.66 g/mol
Exact Mass559.28
IUPAC Name2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
SMILESCOc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)CC[C@@H]4CC(=O)O)c3)O2)ccc1O
InChIInChI=1S/C30H41NO9/c1-17-4-7-19(13-29(34)35)23(31-17)16-39-28-12-20(11-27(38-3)30(28)36)25-15-21(32)14-22(40-25)8-5-18-6-9-24(33)26(10-18)37-2/h6,9-12,17,19,21-23,25,31-33,36H,4-5,7-8,13-16H2,1-3H3,(H,34,35)/t17-,19-,21+,22+,23+,25+/m1/s1
InChIKeyBSRZYEOTCWBFRN-QQSORAOJSA-N
XLogP3.94
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid (CID 162833316) is 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid is COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)CC[C@@H]4CC(=O)O)c3)O2)ccc1O.
What is the InChIKey of 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?
The InChIKey is BSRZYEOTCWBFRN-QQSORAOJSA-N. The full InChI is InChI=1S/C30H41NO9/c1-17-4-7-19(13-29(34)35)23(31-17)16-39-28-12-20(11-27(38-3)30(28)36)25-15-21(32)14-22(40-25)8-5-18-6-9-24(33)26(10-18)37-2/h6,9-12,17,19,21-23,25,31-33,36H,4-5,7-8,13-16H2,1-3H3,(H,34,35)/t17-,19-,21+,22+,23+,25+/m1/s1.
What are the key properties of 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid?
2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid has a molecular weight of 559.66 g/mol, XLogP of 3.94, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 162833316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).