[2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C31H46O11 — CID 140908445

IUPAC[2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(CC(COC(=O)OCC4CC(CC(=O)OC(C)(C)C)OC(C)(C)O4)(C3)C1)C2
InChIInChI=1S/C31H46O11/c1-19(2)26(34)36-16-25(33)42-31-13-20-8-21(14-31)12-30(11-20,17-31)18-38-27(35)37-15-23-9-22(39-29(6,7)40-23)10-24(32)41-28(3,4)5/h20-23H,1,8-18H2,2-7H3
InChIKeyZYNZBALBBLAEQT-UHFFFAOYSA-N
MW594.70 g/mol
LogP4.78
Rot. Bonds10

About [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 140908445) has the molecular formula C31H46O11 and a molecular weight of 594.70 g/mol. Its IUPAC name is [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID140908445
Molecular FormulaC31H46O11
Molecular Weight594.70 g/mol
Exact Mass594.30
IUPAC Name[2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(CC(COC(=O)OCC4CC(CC(=O)OC(C)(C)C)OC(C)(C)O4)(C3)C1)C2
InChIInChI=1S/C31H46O11/c1-19(2)26(34)36-16-25(33)42-31-13-20-8-21(14-31)12-30(11-20,17-31)18-38-27(35)37-15-23-9-22(39-29(6,7)40-23)10-24(32)41-28(3,4)5/h20-23H,1,8-18H2,2-7H3
InChIKeyZYNZBALBBLAEQT-UHFFFAOYSA-N
XLogP4.78
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158405123
[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate
CID 155203565
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904
tert-butyl 2-[(4R)-6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59346953
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
CID 140908407
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
tert-butyl 2-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetate
CID 132509998

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 140908445) is [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC12CC3CC(CC(COC(=O)OCC4CC(CC(=O)OC(C)(C)C)OC(C)(C)O4)(C3)C1)C2.
What is the InChIKey of [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is ZYNZBALBBLAEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O11/c1-19(2)26(34)36-16-25(33)42-31-13-20-8-21(14-31)12-30(11-20,17-31)18-38-27(35)37-15-23-9-22(39-29(6,7)40-23)10-24(32)41-28(3,4)5/h20-23H,1,8-18H2,2-7H3.
What are the key properties of [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 594.70 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140908445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).