[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

C29H48O6 — CID 123343077

IUPAC[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC(OC4CCCO4)(C1)CC(OC1CCCO1)(C3)C2
InChIInChI=1S/C29H48O6/c1-20(2)26(6,16-25(3,4)5)24(30)35-29-15-21-13-27(18-29,33-22-9-7-11-31-22)17-28(14-21,19-29)34-23-10-8-12-32-23/h20-23H,7-19H2,1-6H3
InChIKeyLVSBJIXQYZQJSA-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.15
Rot. Bonds8

About [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123343077) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123343077
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC(OC4CCCO4)(C1)CC(OC1CCCO1)(C3)C2
InChIInChI=1S/C29H48O6/c1-20(2)26(6,16-25(3,4)5)24(30)35-29-15-21-13-27(18-29,33-22-9-7-11-31-22)17-28(14-21,19-29)34-23-10-8-12-32-23/h20-23H,7-19H2,1-6H3
InChIKeyLVSBJIXQYZQJSA-UHFFFAOYSA-N
XLogP6.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123383903
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559
(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 70972020
[3,5-bis(1-cyclohexyloxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(oxan-2-yloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(1-phenylethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159902552
[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343380
(3,5-dihydroxy-1-tricyclo[3.3.0.03,7]octanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123688905
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(oxan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622083
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
bis(oxan-2-yl) 5-[5-[(3,5-dihydroxy-1-adamantyl)oxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyadamantane-1,3-dicarboxylate;methane
CID 158863488
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
2-(3-ethyl-1,5-dimethylcyclohexyl)propan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123681834

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123343077) is [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC(OC4CCCO4)(C1)CC(OC1CCCO1)(C3)C2.
What is the InChIKey of [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is LVSBJIXQYZQJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6/c1-20(2)26(6,16-25(3,4)5)24(30)35-29-15-21-13-27(18-29,33-22-9-7-11-31-22)17-28(14-21,19-29)34-23-10-8-12-32-23/h20-23H,7-19H2,1-6H3.
What are the key properties of [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 492.70 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123343077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).