(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid

C45H54O19 — CID 118714547

IUPAC(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C45H54O19/c1-23(2)56-42(54)36(63-44-33(49)32(48)31(47)25(5)58-44)37(43(55)57-24(3)4)64-45-38(62-41(53)28-19-13-8-14-20-28)35(59-29(39(50)51)21-26-15-9-6-10-16-26)34(30(22-46)60-45)61-40(52)27-17-11-7-12-18-27/h6-20,23-25,29-38,44-49H,21-22H2,1-5H3,(H,50,51)/t25-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,44-,45-/m0/s1
InChIKeyQZNKJGZQSWELEQ-NAYSPJEYSA-N
MW898.91 g/mol
LogP1.74
Rot. Bonds19

About (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid

(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (PubChem CID 118714547) has the molecular formula C45H54O19 and a molecular weight of 898.91 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
PubChem CID118714547
Molecular FormulaC45H54O19
Molecular Weight898.91 g/mol
Exact Mass898.33
IUPAC Name(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C45H54O19/c1-23(2)56-42(54)36(63-44-33(49)32(48)31(47)25(5)58-44)37(43(55)57-24(3)4)64-45-38(62-41(53)28-19-13-8-14-20-28)35(59-29(39(50)51)21-26-15-9-6-10-16-26)34(30(22-46)60-45)61-40(52)27-17-11-7-12-18-27/h6-20,23-25,29-38,44-49H,21-22H2,1-5H3,(H,50,51)/t25-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,44-,45-/m0/s1
InChIKeyQZNKJGZQSWELEQ-NAYSPJEYSA-N
XLogP1.74
TPSA269.57 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.91
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (CID 118714547) is (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The InChIKey is QZNKJGZQSWELEQ-NAYSPJEYSA-N. The full InChI is InChI=1S/C45H54O19/c1-23(2)56-42(54)36(63-44-33(49)32(48)31(47)25(5)58-44)37(43(55)57-24(3)4)64-45-38(62-41(53)28-19-13-8-14-20-28)35(59-29(39(50)51)21-26-15-9-6-10-16-26)34(30(22-46)60-45)61-40(52)27-17-11-7-12-18-27/h6-20,23-25,29-38,44-49H,21-22H2,1-5H3,(H,50,51)/t25-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,44-,45-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
(2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid has a molecular weight of 898.91 g/mol, XLogP of 1.74, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(2R,3R)-1,4-dioxo-1,4-di(propan-2-yloxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 118714547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).