[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C13H16O5 — CID 166446661

IUPAC[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCO[C@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)O[C@H]12
InChIInChI=1S/C13H16O5/c1-15-13-11-10(9(7-14)16-13)17-12(18-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10+,11+,12?,13+/m1/s1
InChIKeyATEDFUPVQAGQRL-GRZVIAIVSA-N
MW252.27 g/mol
LogP0.83
Rot. Bonds3

About [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 166446661) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID166446661
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCO[C@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)O[C@H]12
InChIInChI=1S/C13H16O5/c1-15-13-11-10(9(7-14)16-13)17-12(18-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10+,11+,12?,13+/m1/s1
InChIKeyATEDFUPVQAGQRL-GRZVIAIVSA-N
XLogP0.83
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(2R,4R,5R)-5-[(2S,4R,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 34174718
[(1S,2S,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 98058853
[(1R,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 11147798
[(1S,2R,4R,5R)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 124541021
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
[(1R,2S,6S,8R,9S,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 129440626
[(1S,2R,6R,8S,9R,11S)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 135016015
(4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 14427003
[(2R,3aS,4S,6R,7R,7aS)-7-hydroxy-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 4-methylbenzenesulfonate
CID 88909621
(2S,5R)-2-[[(6R,8aS)-7-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139026189

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 166446661) is [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CO[C@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)O[C@H]12.
What is the InChIKey of [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is ATEDFUPVQAGQRL-GRZVIAIVSA-N. The full InChI is InChI=1S/C13H16O5/c1-15-13-11-10(9(7-14)16-13)17-12(18-11)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10+,11+,12?,13+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 252.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aS)-4-methoxy-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 166446661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).