2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol

C26H38O5 — CID 142827459

IUPAC2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
SMILESCC(C)C.CC1(C)OC2CC(COCc3ccccc3)OC2O1.OCc1ccccc1
InChIInChI=1S/C15H20O4.C7H8O.C4H10/c1-15(2)18-13-8-12(17-14(13)19-15)10-16-9-11-6-4-3-5-7-11;8-6-7-4-2-1-3-5-7;1-4(2)3/h3-7,12-14H,8-10H2,1-2H3;1-5,8H,6H2;4H,1-3H3
InChIKeyXIMLSEZFDFFISG-UHFFFAOYSA-N
MW430.59 g/mol
LogP5.31
Rot. Bonds5

About 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol

2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol (PubChem CID 142827459) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol.

Molecular Properties

Compound Name2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
PubChem CID142827459
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol
SMILESCC(C)C.CC1(C)OC2CC(COCc3ccccc3)OC2O1.OCc1ccccc1
InChIInChI=1S/C15H20O4.C7H8O.C4H10/c1-15(2)18-13-8-12(17-14(13)19-15)10-16-9-11-6-4-3-5-7-11;8-6-7-4-2-1-3-5-7;1-4(2)3/h3-7,12-14H,8-10H2,1-2H3;1-5,8H,6H2;4H,1-3H3
InChIKeyXIMLSEZFDFFISG-UHFFFAOYSA-N
XLogP5.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(3aR,5S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 69191047
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
[(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
(E)-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134972307
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
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
2-(chloromethyl)oxirane;phenylmethanol;2-(phenylmethoxymethyl)oxirane
CID 163898082
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 10955968
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol?
The IUPAC name of 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol (CID 142827459) is 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol.
What is the SMILES notation for 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol?
The canonical SMILES for 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol is CC(C)C.CC1(C)OC2CC(COCc3ccccc3)OC2O1.OCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol?
The InChIKey is XIMLSEZFDFFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4.C7H8O.C4H10/c1-15(2)18-13-8-12(17-14(13)19-15)10-16-9-11-6-4-3-5-7-11;8-6-7-4-2-1-3-5-7;1-4(2)3/h3-7,12-14H,8-10H2,1-2H3;1-5,8H,6H2;4H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol?
2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol has a molecular weight of 430.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;2-methylpropane;phenylmethanol is sourced from PubChem (CID 142827459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).