(2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol

C22H29NO9 — CID 10928483

IUPAC(2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CC([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)=NO3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H29NO9/c1-22(2)30-20-19(27-9-11-6-4-3-5-7-11)18(29-21(20)31-22)14-8-12(23-32-14)17-16(26)15(25)13(24)10-28-17/h3-7,13-21,24-26H,8-10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21-/m1/s1
InChIKeyCWPHRPGAGPLJDR-MDPVARJRSA-N
MW451.47 g/mol
LogP0.07
Rot. Bonds5

About (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol (PubChem CID 10928483) has the molecular formula C22H29NO9 and a molecular weight of 451.47 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol
PubChem CID10928483
Molecular FormulaC22H29NO9
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Name(2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3CC([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)=NO3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H29NO9/c1-22(2)30-20-19(27-9-11-6-4-3-5-7-11)18(29-21(20)31-22)14-8-12(23-32-14)17-16(26)15(25)13(24)10-28-17/h3-7,13-21,24-26H,8-10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21-/m1/s1
InChIKeyCWPHRPGAGPLJDR-MDPVARJRSA-N
XLogP0.07
TPSA128.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol with MolForge

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Related Compounds

(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
methyl (5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 166448651
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methanol
CID 23243473
(3S,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 146027493
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(2R,4aR,6S,7S,8R,8aR)-6-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11027658
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol (CID 10928483) is (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol is CC1(C)O[C@H]2O[C@H]([C@H]3CC([C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)=NO3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol?
The InChIKey is CWPHRPGAGPLJDR-MDPVARJRSA-N. The full InChI is InChI=1S/C22H29NO9/c1-22(2)30-20-19(27-9-11-6-4-3-5-7-11)18(29-21(20)31-22)14-8-12(23-32-14)17-16(26)15(25)13(24)10-28-17/h3-7,13-21,24-26H,8-10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol has a molecular weight of 451.47 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(5R)-5-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydro-1,2-oxazol-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 10928483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).