(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

C20H28O6 — CID 89207604

IUPAC(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
SMILESCC1(C)OC2C(OC3OC3(C)C)CC(COCc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C20H28O6/c1-19(2)18(26-19)23-15-10-14(12-21-11-13-8-6-5-7-9-13)22-17-16(15)24-20(3,4)25-17/h5-9,14-18H,10-12H2,1-4H3/t14?,15?,16?,17-,18?/m1/s1
InChIKeyIZEIIZNGAQRXMR-AWDGRILASA-N
MW364.44 g/mol
LogP2.99
Rot. Bonds6

About (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

(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 (PubChem CID 89207604) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89207604
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(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
SMILESCC1(C)OC2C(OC3OC3(C)C)CC(COCc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C20H28O6/c1-19(2)18(26-19)23-15-10-14(12-21-11-13-8-6-5-7-9-13)22-17-16(15)24-20(3,4)25-17/h5-9,14-18H,10-12H2,1-4H3/t14?,15?,16?,17-,18?/m1/s1
InChIKeyIZEIIZNGAQRXMR-AWDGRILASA-N
XLogP2.99
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(3aR,5R)-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 167192071
(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
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
CID 142827459
2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 101076928
[(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,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
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(1S,2S,6R,8R,9R)-8-[[(3aS,5R,6R,7S,7aS)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 102216834
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC2C(OC3OC3(C)C)CC(COCc3ccccc3)O[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is IZEIIZNGAQRXMR-AWDGRILASA-N. The full InChI is InChI=1S/C20H28O6/c1-19(2)18(26-19)23-15-10-14(12-21-11-13-8-6-5-7-9-13)22-17-16(15)24-20(3,4)25-17/h5-9,14-18H,10-12H2,1-4H3/t14?,15?,16?,17-,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89207604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).