2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid

C16H24O11 — CID 175061559

IUPAC2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)[C@H]1O[C@@H](OCCCO)[C@H](CC(=O)O)C(CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C16H24O11/c1-25-15(24)14-9(6-12(20)21)8(5-11(18)19)10(7-13(22)23)16(27-14)26-4-2-3-17/h8-10,14,16-17H,2-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t8?,9-,10+,14-,16+/m0/s1
InChIKeySVKIIRHQYWMWQD-NNJOONMDSA-N
MW392.36 g/mol
LogP-0.44
Rot. Bonds11

About 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid

2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid (PubChem CID 175061559) has the molecular formula C16H24O11 and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid
PubChem CID175061559
Molecular FormulaC16H24O11
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid
SMILESCOC(=O)[C@H]1O[C@@H](OCCCO)[C@H](CC(=O)O)C(CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C16H24O11/c1-25-15(24)14-9(6-12(20)21)8(5-11(18)19)10(7-13(22)23)16(27-14)26-4-2-3-17/h8-10,14,16-17H,2-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t8?,9-,10+,14-,16+/m0/s1
InChIKeySVKIIRHQYWMWQD-NNJOONMDSA-N
XLogP-0.44
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid (CID 175061559) is 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid is COC(=O)[C@H]1O[C@@H](OCCCO)[C@H](CC(=O)O)C(CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid?
The InChIKey is SVKIIRHQYWMWQD-NNJOONMDSA-N. The full InChI is InChI=1S/C16H24O11/c1-25-15(24)14-9(6-12(20)21)8(5-11(18)19)10(7-13(22)23)16(27-14)26-4-2-3-17/h8-10,14,16-17H,2-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t8?,9-,10+,14-,16+/m0/s1.
What are the key properties of 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid?
2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid has a molecular weight of 392.36 g/mol, XLogP of -0.44, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5S,6S)-3,5-bis(carboxymethyl)-2-(3-hydroxypropoxy)-6-methoxycarbonyloxan-4-yl]acetic acid is sourced from PubChem (CID 175061559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).