(1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol

C17H28O9 — CID 11740238

IUPAC(1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol
SMILESC=C([C@H](O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@@H](O)[C@H](OCOC)[C@@H]1CO1
InChIInChI=1S/C17H28O9/c1-8(12(19)14(11-6-22-11)23-7-21-4)9(18)5-10-13(20)15-16(24-10)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10-,11+,12-,13+,14-,15-,16-/m1/s1
InChIKeyCCJBXWNHNWEIBG-NOJQTOCASA-N
MW376.40 g/mol
LogP-0.72
Rot. Bonds9

About (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol

(1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol (PubChem CID 11740238) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol.

Molecular Properties

Compound Name(1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol
PubChem CID11740238
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Name(1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol
SMILESC=C([C@H](O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@@H](O)[C@H](OCOC)[C@@H]1CO1
InChIInChI=1S/C17H28O9/c1-8(12(19)14(11-6-22-11)23-7-21-4)9(18)5-10-13(20)15-16(24-10)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10-,11+,12-,13+,14-,15-,16-/m1/s1
InChIKeyCCJBXWNHNWEIBG-NOJQTOCASA-N
XLogP-0.72
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol with MolForge

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Related Compounds

(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 14015751
1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylidenepropane-1,3-diol
CID 102156389
(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol
CID 102156393
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol
CID 102156394
(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-en-1-ol
CID 135012398
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-en-1-ol
CID 135012400
(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(2-methylprop-2-enyl)dioxiran-3-yl]oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 88030582
(2R)-1-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4R,5S)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 9982889
(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol
CID 10022390
(3aR,5R,6S,6aR)-5-[[(2R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-methylideneoxan-2-yl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10452146
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 10867335
(3aR,5R,6R,6aR)-6-ethenyl-5-[(2S)-2-hydroxy-3-methylbut-3-enyl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 11161548

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol?
The IUPAC name of (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol (CID 11740238) is (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol.
What is the SMILES notation for (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol?
The canonical SMILES for (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol is C=C([C@H](O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O)[C@@H](O)[C@H](OCOC)[C@@H]1CO1.
What is the InChIKey of (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol?
The InChIKey is CCJBXWNHNWEIBG-NOJQTOCASA-N. The full InChI is InChI=1S/C17H28O9/c1-8(12(19)14(11-6-22-11)23-7-21-4)9(18)5-10-13(20)15-16(24-10)26-17(2,3)25-15/h9-16,18-20H,1,5-7H2,2-4H3/t9-,10-,11+,12-,13+,14-,15-,16-/m1/s1.
What are the key properties of (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol?
(1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol has a molecular weight of 376.40 g/mol, XLogP of -0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-(methoxymethoxy)-3-methylidene-1-[(2S)-oxiran-2-yl]pentane-2,4-diol is sourced from PubChem (CID 11740238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).