(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid

C11H20O7 — CID 70680243

IUPAC(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid
SMILESCCCO[C@]1(C(=O)O)C[C@@H](O)C[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C11H20O7/c1-2-3-17-11(10(15)16)5-7(13)4-9(18-11)8(14)6-12/h7-9,12-14H,2-6H2,1H3,(H,15,16)/t7-,8+,9-,11+/m0/s1
InChIKeyFATCHHGVUIFOTM-QCBRBAQYSA-N
MW264.27 g/mol
LogP-0.91
Rot. Bonds6

About (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid

(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid (PubChem CID 70680243) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid
PubChem CID70680243
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid
SMILESCCCO[C@]1(C(=O)O)C[C@@H](O)C[C@@H]([C@H](O)CO)O1
InChIInChI=1S/C11H20O7/c1-2-3-17-11(10(15)16)5-7(13)4-9(18-11)8(14)6-12/h7-9,12-14H,2-6H2,1H3,(H,15,16)/t7-,8+,9-,11+/m0/s1
InChIKeyFATCHHGVUIFOTM-QCBRBAQYSA-N
XLogP-0.91
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid (CID 70680243) is (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid is CCCO[C@]1(C(=O)O)C[C@@H](O)C[C@@H]([C@H](O)CO)O1.
What is the InChIKey of (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid?
The InChIKey is FATCHHGVUIFOTM-QCBRBAQYSA-N. The full InChI is InChI=1S/C11H20O7/c1-2-3-17-11(10(15)16)5-7(13)4-9(18-11)8(14)6-12/h7-9,12-14H,2-6H2,1H3,(H,15,16)/t7-,8+,9-,11+/m0/s1.
What are the key properties of (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid?
(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid has a molecular weight of 264.27 g/mol, XLogP of -0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-propoxyoxane-2-carboxylic acid is sourced from PubChem (CID 70680243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).