tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate

C16H28O4 — CID 11185221

IUPACtert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate
SMILESC=C1[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O[C@@H]1C(C)C
InChIInChI=1S/C16H28O4/c1-10(2)14-11(3)12(18-16(7,8)20-14)9-13(17)19-15(4,5)6/h10,12,14H,3,9H2,1-2,4-8H3/t12-,14-/m1/s1
InChIKeyGVXFUSHMTNHZIO-TZMCWYRMSA-N
MW284.40 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate (PubChem CID 11185221) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate
PubChem CID11185221
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nametert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate
SMILESC=C1[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O[C@@H]1C(C)C
InChIInChI=1S/C16H28O4/c1-10(2)14-11(3)12(18-16(7,8)20-14)9-13(17)19-15(4,5)6/h10,12,14H,3,9H2,1-2,4-8H3/t12-,14-/m1/s1
InChIKeyGVXFUSHMTNHZIO-TZMCWYRMSA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 101244646
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]acetate
CID 162401199
(3R,4S,5R,6S)-4-methoxy-3,5-dimethyl-6-prop-1-en-2-yloxan-2-one
CID 60066560
[6-[[2,2-Dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxy]-6-methyl-4-methylideneoctyl] 2-methylprop-2-enoate
CID 155203678
methyl (2R)-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(3S)-3-methylpent-4-enyl]-1,3-dioxan-4-yl]propanoate
CID 11162332
(2R,4S)-4-[(4S)-2,2-dimethyl-5-methylidene-1,3-dioxan-4-yl]-2-methylpentanoic acid
CID 11425029
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-(2-methylprop-2-enyl)-1,3-dioxan-4-yl]acetate
CID 11471637
methyl (2R)-2-[(2S,3S,6R)-3,9-dimethyl-5-methylidene-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
CID 23253272
methyl (2R)-2-[(2S,3S,6R)-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undec-8-en-2-yl]propanoate
CID 23253273
methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253286
methyl (2R)-2-[(6S,8S,9S)-2-ethyl-3,9-dimethyl-11-methylidene-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
CID 23253294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate (CID 11185221) is tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate is C=C1[C@@H](CC(=O)OC(C)(C)C)OC(C)(C)O[C@@H]1C(C)C.
What is the InChIKey of tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
The InChIKey is GVXFUSHMTNHZIO-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H28O4/c1-10(2)14-11(3)12(18-16(7,8)20-14)9-13(17)19-15(4,5)6/h10,12,14H,3,9H2,1-2,4-8H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate has a molecular weight of 284.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6R)-2,2-dimethyl-5-methylidene-6-propan-2-yl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11185221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).