(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

C15H20O5 — CID 10564691

IUPAC(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](c3ccccc3)[C@@H]2O1
InChIInChI=1S/C15H20O5/c1-15(2)19-13-11(9-6-4-3-5-7-9)12(17)10(8-16)18-14(13)20-15/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeySLMKXVBSWRHHNT-BJJPWKGXSA-N
MW280.32 g/mol
LogP1.00
Rot. Bonds2

About (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol

(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (PubChem CID 10564691) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.

Molecular Properties

Compound Name(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
PubChem CID10564691
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
SMILESCC1(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](c3ccccc3)[C@@H]2O1
InChIInChI=1S/C15H20O5/c1-15(2)19-13-11(9-6-4-3-5-7-9)12(17)10(8-16)18-14(13)20-15/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11+,12-,13+,14+/m1/s1
InChIKeySLMKXVBSWRHHNT-BJJPWKGXSA-N
XLogP1.00
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol with MolForge

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Related Compounds

(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
[(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
(2R,3R)-2-(hydroxymethyl)-5-methyl-4-phenyloxolan-3-ol
CID 70795418
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(triphenylstannylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177429410
N-[(3aR,5S,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-N-methylbenzamide
CID 162845505
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11120535
(3aR,5S,6R,6aR)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11006323
(3aS,5R,6S,6aS)-5-[[iodo(diphenyl)stannyl]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11731485
[(1R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 67476439

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The IUPAC name of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol (CID 10564691) is (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol.
What is the SMILES notation for (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The canonical SMILES for (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is CC1(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](c3ccccc3)[C@@H]2O1.
What is the InChIKey of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
The InChIKey is SLMKXVBSWRHHNT-BJJPWKGXSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2)19-13-11(9-6-4-3-5-7-9)12(17)10(8-16)18-14(13)20-15/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11+,12-,13+,14+/m1/s1.
What are the key properties of (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol?
(3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol has a molecular weight of 280.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2,2-dimethyl-7-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol is sourced from PubChem (CID 10564691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).