1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C28H46O7 — CID 23572043

IUPAC1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC
InChIInChI=1S/C28H46O7/c1-8-26(4,23(31)33-7)17-27(5,16-25(2,3)22(30)34-10-9-29)24(32)35-28(6)20-12-18-11-19(14-20)15-21(28)13-18/h18-21,29H,8-17H2,1-7H3
InChIKeyPJYUKGOYZSAFIG-UHFFFAOYSA-N
MW494.67 g/mol
LogP4.68
Rot. Bonds11

About 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 23572043) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID23572043
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC
InChIInChI=1S/C28H46O7/c1-8-26(4,23(31)33-7)17-27(5,16-25(2,3)22(30)34-10-9-29)24(32)35-28(6)20-12-18-11-19(14-20)15-21(28)13-18/h18-21,29H,8-17H2,1-7H3
InChIKeyPJYUKGOYZSAFIG-UHFFFAOYSA-N
XLogP4.68
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 23572043) is 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is PJYUKGOYZSAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O7/c1-8-26(4,23(31)33-7)17-27(5,16-25(2,3)22(30)34-10-9-29)24(32)35-28(6)20-12-18-11-19(14-20)15-21(28)13-18/h18-21,29H,8-17H2,1-7H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 494.67 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 23572043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).