(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol

C16H22O5 — CID 11471925

IUPAC(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)O[C@H](COCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C16H22O5/c1-16(2)20-13-8-12(19-15(17)14(13)21-16)10-18-9-11-6-4-3-5-7-11/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyXNTYJFOLZGYYRK-GBJTYRQASA-N
MW294.35 g/mol
LogP1.83
Rot. Bonds4

About (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol

(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol (PubChem CID 11471925) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol.

Molecular Properties

Compound Name(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
PubChem CID11471925
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
SMILESCC1(C)O[C@H]2[C@H](O)O[C@H](COCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C16H22O5/c1-16(2)20-13-8-12(19-15(17)14(13)21-16)10-18-9-11-6-4-3-5-7-11/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyXNTYJFOLZGYYRK-GBJTYRQASA-N
XLogP1.83
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol with MolForge

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Related Compounds

2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
CID 142827459
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(3aR)-7-(3,3-dimethyloxiran-2-yl)oxy-2,2-dimethyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 89207604
(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 101336247
(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 58214754
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 10955968
(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
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
The IUPAC name of (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol (CID 11471925) is (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol.
What is the SMILES notation for (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
The canonical SMILES for (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol is CC1(C)O[C@H]2[C@H](O)O[C@H](COCc3ccccc3)C[C@H]2O1.
What is the InChIKey of (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
The InChIKey is XNTYJFOLZGYYRK-GBJTYRQASA-N. The full InChI is InChI=1S/C16H22O5/c1-16(2)20-13-8-12(19-15(17)14(13)21-16)10-18-9-11-6-4-3-5-7-11/h3-7,12-15,17H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol has a molecular weight of 294.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol is sourced from PubChem (CID 11471925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).