2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid

C20H38O7 — CID 46844934

IUPAC2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid
SMILESCCC[C@@H](O)C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)C[C@@H](CC(=O)O)O1)OC
InChIInChI=1S/C20H38O7/c1-5-6-15(21)9-16(25-4)7-14(2)8-18-10-17(26-13-24-3)11-19(27-18)12-20(22)23/h14-19,21H,5-13H2,1-4H3,(H,22,23)/t14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyAGQODQIQEMHLNC-VWQYPGANSA-N
MW390.52 g/mol
LogP2.98
Rot. Bonds14

About 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid

2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid (PubChem CID 46844934) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid
PubChem CID46844934
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid
SMILESCCC[C@@H](O)C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)C[C@@H](CC(=O)O)O1)OC
InChIInChI=1S/C20H38O7/c1-5-6-15(21)9-16(25-4)7-14(2)8-18-10-17(26-13-24-3)11-19(27-18)12-20(22)23/h14-19,21H,5-13H2,1-4H3,(H,22,23)/t14-,15-,16-,17+,18+,19+/m1/s1
InChIKeyAGQODQIQEMHLNC-VWQYPGANSA-N
XLogP2.98
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid (CID 46844934) is 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid is CCC[C@@H](O)C[C@@H](C[C@@H](C)C[C@H]1C[C@H](OCOC)C[C@@H](CC(=O)O)O1)OC.
What is the InChIKey of 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid?
The InChIKey is AGQODQIQEMHLNC-VWQYPGANSA-N. The full InChI is InChI=1S/C20H38O7/c1-5-6-15(21)9-16(25-4)7-14(2)8-18-10-17(26-13-24-3)11-19(27-18)12-20(22)23/h14-19,21H,5-13H2,1-4H3,(H,22,23)/t14-,15-,16-,17+,18+,19+/m1/s1.
What are the key properties of 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid?
2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid has a molecular weight of 390.52 g/mol, XLogP of 2.98, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6S)-6-[(2R,4R,6R)-6-hydroxy-4-methoxy-2-methylnonyl]-4-(methoxymethoxy)oxan-2-yl]acetic acid is sourced from PubChem (CID 46844934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).