[2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate

C34H62O10 — CID 71242132

IUPAC[2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate
SMILESCC(C)(C)OCC(C)(COC(C)(C)C)C(=O)OCC(C)(COC(=O)C1(C)COC(C)(C)CC(C)(C)OC1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H62O10/c1-27(2,3)40-20-33(15,21-41-28(4,5)6)24(35)38-18-32(14,26(37)44-29(7,8)9)19-39-25(36)34(16)22-42-30(10,11)17-31(12,13)43-23-34/h17-23H2,1-16H3
InChIKeyBEUQFZKMEFXLQK-UHFFFAOYSA-N
MW630.86 g/mol
LogP6.06
Rot. Bonds11

About [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate

[2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate (PubChem CID 71242132) has the molecular formula C34H62O10 and a molecular weight of 630.86 g/mol. Its IUPAC name is [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate.

Molecular Properties

Compound Name[2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate
PubChem CID71242132
Molecular FormulaC34H62O10
Molecular Weight630.86 g/mol
Exact Mass630.43
IUPAC Name[2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate
SMILESCC(C)(C)OCC(C)(COC(C)(C)C)C(=O)OCC(C)(COC(=O)C1(C)COC(C)(C)CC(C)(C)OC1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H62O10/c1-27(2,3)40-20-33(15,21-41-28(4,5)6)24(35)38-18-32(14,26(37)44-29(7,8)9)19-39-25(36)34(16)22-42-30(10,11)17-31(12,13)43-23-34/h17-23H2,1-16H3
InChIKeyBEUQFZKMEFXLQK-UHFFFAOYSA-N
XLogP6.06
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.86
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate?
The IUPAC name of [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate (CID 71242132) is [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate.
What is the SMILES notation for [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate?
The canonical SMILES for [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate is CC(C)(C)OCC(C)(COC(C)(C)C)C(=O)OCC(C)(COC(=O)C1(C)COC(C)(C)CC(C)(C)OC1)C(=O)OC(C)(C)C.
What is the InChIKey of [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate?
The InChIKey is BEUQFZKMEFXLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O10/c1-27(2,3)40-20-33(15,21-41-28(4,5)6)24(35)38-18-32(14,26(37)44-29(7,8)9)19-39-25(36)34(16)22-42-30(10,11)17-31(12,13)43-23-34/h17-23H2,1-16H3.
What are the key properties of [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate?
[2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate has a molecular weight of 630.86 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 3,6,6,8,8-pentamethyl-1,5-dioxocane-3-carboxylate is sourced from PubChem (CID 71242132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).