1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one

C14H26O6 — CID 91572716

IUPAC1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one
SMILESCCCCCCCC(O)C(=O)[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O6/c1-3-4-5-6-7-8-9(15)10(16)13-11(17)12(18)14(19-2)20-13/h9,11-15,17-18H,3-8H2,1-2H3/t9?,11-,12-,13+,14-/m0/s1
InChIKeyJFTUDFNJYMTTFH-IMBIGWSGSA-N
MW290.36 g/mol
LogP0.37
Rot. Bonds9

About 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one

1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one (PubChem CID 91572716) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one
PubChem CID91572716
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one
SMILESCCCCCCCC(O)C(=O)[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H26O6/c1-3-4-5-6-7-8-9(15)10(16)13-11(17)12(18)14(19-2)20-13/h9,11-15,17-18H,3-8H2,1-2H3/t9?,11-,12-,13+,14-/m0/s1
InChIKeyJFTUDFNJYMTTFH-IMBIGWSGSA-N
XLogP0.37
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octanoyl-beta-D-glucuronide
CID 127448
L-sorbosone furanose form
CID 25203461
3-deoxy-5-O-rhamnopyranosyl-2-octulopyranosonate
CID 125905
D-Araf(b1-1?)keto-Fru
CID 5460149
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] octanoate
CID 53820915
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate
CID 54067060
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate
CID 54160606
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadecanoate
CID 54203448
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] tetradecanoate
CID 54278578
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate
CID 54421565
2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444262
Acetyl-glucopyranose
CID 68640314

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one?
The IUPAC name of 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one (CID 91572716) is 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one.
What is the SMILES notation for 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one?
The canonical SMILES for 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one is CCCCCCCC(O)C(=O)[C@H]1O[C@H](OC)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one?
The InChIKey is JFTUDFNJYMTTFH-IMBIGWSGSA-N. The full InChI is InChI=1S/C14H26O6/c1-3-4-5-6-7-8-9(15)10(16)13-11(17)12(18)14(19-2)20-13/h9,11-15,17-18H,3-8H2,1-2H3/t9?,11-,12-,13+,14-/m0/s1.
What are the key properties of 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one?
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one has a molecular weight of 290.36 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one is sourced from PubChem (CID 91572716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).