(4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

C19H27N3O5 — CID 134833131

IUPAC(4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCO[C@H]1O[C@H]([C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)[C@@H](C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H27N3O5/c1-12-15(21-22-20)18(23-4)25-16(12)17-14(26-19(2,3)27-17)11-24-10-13-8-6-5-7-9-13/h5-9,12,14-18H,10-11H2,1-4H3/t12-,14-,15-,16-,17+,18-/m0/s1
InChIKeyBFQRCGBBIYVTHY-BULOIVJKSA-N
MW377.44 g/mol
LogP3.41
Rot. Bonds7

About (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane

(4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (PubChem CID 134833131) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
PubChem CID134833131
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
SMILESCO[C@H]1O[C@H]([C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)[C@@H](C)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H27N3O5/c1-12-15(21-22-20)18(23-4)25-16(12)17-14(26-19(2,3)27-17)11-24-10-13-8-6-5-7-9-13/h5-9,12,14-18H,10-11H2,1-4H3/t12-,14-,15-,16-,17+,18-/m0/s1
InChIKeyBFQRCGBBIYVTHY-BULOIVJKSA-N
XLogP3.41
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 16217272
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(2R,4aR,6S,7S,8S,8aS)-8-azido-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21586038
(2R,4aR,6S,7R,7aS)-7-azido-6-[(R)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586139
(2R,4aR,6S,7R,7aS)-7-azido-6-[(S)-fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 21586140
(2R,4aS,6S,7R,8S,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934195
(2S,3S,4S,5R,6R)-5-azido-4-fluoro-2-methoxy-6-methyl-3-phenylmethoxyoxane
CID 134934457
(2R,4aS,6S,7S,8R,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934464
(2R,4aR,6S,7R,7aS)-7-azido-6-[fluoro(methoxy)methyl]-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 135013668
(2R,5R)-4-azido-3-fluoro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 135024252
[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 135024293

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane (CID 134833131) is (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is CO[C@H]1O[C@H]([C@@H]2OC(C)(C)O[C@H]2COCc2ccccc2)[C@@H](C)[C@@H]1N=[N+]=[N-].
What is the InChIKey of (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
The InChIKey is BFQRCGBBIYVTHY-BULOIVJKSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-12-15(21-22-20)18(23-4)25-16(12)17-14(26-19(2,3)27-17)11-24-10-13-8-6-5-7-9-13/h5-9,12,14-18H,10-11H2,1-4H3/t12-,14-,15-,16-,17+,18-/m0/s1.
What are the key properties of (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane?
(4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane has a molecular weight of 377.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(2S,3S,4S,5S)-4-azido-5-methoxy-3-methyloxolan-2-yl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 134833131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).