(2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol

C14H19NO6 — CID 102365722

IUPAC(2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol
SMILESCO[C@H]1O[C@H]([C@@H](C[N+](=O)[O-])OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C14H19NO6/c1-19-14-11(16)7-12(21-14)13(8-15(17)18)20-9-10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyKJDVYFCHAVSYLC-RQJABVFESA-N
MW297.31 g/mol
LogP0.97
Rot. Bonds7

About (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol

(2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol (PubChem CID 102365722) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol
PubChem CID102365722
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name(2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol
SMILESCO[C@H]1O[C@H]([C@@H](C[N+](=O)[O-])OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C14H19NO6/c1-19-14-11(16)7-12(21-14)13(8-15(17)18)20-9-10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12+,13-,14+/m1/s1
InChIKeyKJDVYFCHAVSYLC-RQJABVFESA-N
XLogP0.97
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,5R)-5-[(1R)-1-phenylmethoxypropyl]-2-prop-2-enyloxolan-3-ol
CID 130262553
(2R,3R,4R,5R)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 15613132
[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 158058432
(2R,3R,5R)-5-[(1R)-1-phenylmethoxyhexyl]-2-prop-2-enyloxolan-3-ol
CID 130262414
methane;[(2R)-1-nitropropan-2-yl] acetate;[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 163761543
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2S,3R,4R,5R)-5-[(1S)-1-(1,3-dithian-2-yl)-2-nitroethyl]-4-phenylmethoxyoxolane-2,3-diol
CID 11545829
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-nitroethanol
CID 11602517

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol?
The IUPAC name of (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol (CID 102365722) is (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol.
What is the SMILES notation for (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol?
The canonical SMILES for (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol is CO[C@H]1O[C@H]([C@@H](C[N+](=O)[O-])OCc2ccccc2)C[C@H]1O.
What is the InChIKey of (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol?
The InChIKey is KJDVYFCHAVSYLC-RQJABVFESA-N. The full InChI is InChI=1S/C14H19NO6/c1-19-14-11(16)7-12(21-14)13(8-15(17)18)20-9-10-5-3-2-4-6-10/h2-6,11-14,16H,7-9H2,1H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol?
(2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol has a molecular weight of 297.31 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-methoxy-5-[(1R)-2-nitro-1-phenylmethoxyethyl]oxolan-3-ol is sourced from PubChem (CID 102365722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).