(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane

C19H26O4 — CID 101488085

IUPAC(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane
SMILESC=C[C@@H]([C@@H]1CO1)[C@@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C19H26O4/c1-4-16(18-13-21-18)17-10-15(22-19(2,3)23-17)12-20-11-14-8-6-5-7-9-14/h4-9,15-18H,1,10-13H2,2-3H3/t15-,16-,17+,18+/m1/s1
InChIKeyCEELMUGXKWMBHL-BDXSIMOUSA-N
MW318.41 g/mol
LogP3.31
Rot. Bonds7

About (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane

(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane (PubChem CID 101488085) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane
PubChem CID101488085
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane
SMILESC=C[C@@H]([C@@H]1CO1)[C@@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C19H26O4/c1-4-16(18-13-21-18)17-10-15(22-19(2,3)23-17)12-20-11-14-8-6-5-7-9-14/h4-9,15-18H,1,10-13H2,2-3H3/t15-,16-,17+,18+/m1/s1
InChIKeyCEELMUGXKWMBHL-BDXSIMOUSA-N
XLogP3.31
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(E)-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134972307
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(4S)-2,2-dimethyl-4-[(2R,3S)-3-methyl-2-phenylmethoxypent-4-enyl]-1,3-dioxolane
CID 10661190
(Z,8R)-8-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]non-2-ene-1,4-diol
CID 11226216
3-methyl-2-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 150125273
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
The IUPAC name of (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane (CID 101488085) is (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane.
What is the SMILES notation for (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
The canonical SMILES for (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane is C=C[C@@H]([C@@H]1CO1)[C@@H]1C[C@H](COCc2ccccc2)OC(C)(C)O1.
What is the InChIKey of (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
The InChIKey is CEELMUGXKWMBHL-BDXSIMOUSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-16(18-13-21-18)17-10-15(22-19(2,3)23-17)12-20-11-14-8-6-5-7-9-14/h4-9,15-18H,1,10-13H2,2-3H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane?
(4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane has a molecular weight of 318.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2,2-dimethyl-4-[(1R)-1-[(2R)-oxiran-2-yl]prop-2-enyl]-6-(phenylmethoxymethyl)-1,3-dioxane is sourced from PubChem (CID 101488085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).