6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate

C34H51N3O6 — CID 89228221

IUPAC6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate
SMILESC#CCOC(=O)C(C)(C)C(C)(CC)CC(C(=O)OC(C)(C)C)C(C)(CC)n1cc(CCc2cc(CO)cc(CO)c2)nn1
InChIInChI=1S/C34H51N3O6/c1-11-16-42-30(41)32(7,8)33(9,12-2)20-28(29(40)43-31(4,5)6)34(10,13-3)37-21-27(35-36-37)15-14-24-17-25(22-38)19-26(18-24)23-39/h1,17-19,21,28,38-39H,12-16,20,22-23H2,2-10H3
InChIKeyRNADRGDOSAXDNW-UHFFFAOYSA-N
MW597.80 g/mol
LogP5.14
Rot. Bonds15

About 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate

6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate (PubChem CID 89228221) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate
PubChem CID89228221
Molecular FormulaC34H51N3O6
Molecular Weight597.80 g/mol
Exact Mass597.38
IUPAC Name6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate
SMILESC#CCOC(=O)C(C)(C)C(C)(CC)CC(C(=O)OC(C)(C)C)C(C)(CC)n1cc(CCc2cc(CO)cc(CO)c2)nn1
InChIInChI=1S/C34H51N3O6/c1-11-16-42-30(41)32(7,8)33(9,12-2)20-28(29(40)43-31(4,5)6)34(10,13-3)37-21-27(35-36-37)15-14-24-17-25(22-38)19-26(18-24)23-39/h1,17-19,21,28,38-39H,12-16,20,22-23H2,2-10H3
InChIKeyRNADRGDOSAXDNW-UHFFFAOYSA-N
XLogP5.14
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate with MolForge

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Related Compounds

Ethyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]pentanoate
CID 118170330
Ethyl 5-(1-ethyltriazol-4-yl)-3-[4-(fluoromethyl)-3-(hydroxymethyl)phenyl]pentanoate
CID 122662538
Ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate
CID 118170112
Ethyl 5-(1-ethyl-1h-1,2,3-triazol-4-yl)-3-(3-(hydroxymethyl)-4-methylphenyl)pentanoate
CID 118170143
Ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoate
CID 118170171
Ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate
CID 118170641
2-Hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 122500307
Ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
CID 122660613
Benzyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpentanoate
CID 124141323
Tert-butyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpentanoate
CID 124141404
Benzyl 3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
CID 124144088
Benzyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpentanoate
CID 124144091

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate (CID 89228221) is 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate is C#CCOC(=O)C(C)(C)C(C)(CC)CC(C(=O)OC(C)(C)C)C(C)(CC)n1cc(CCc2cc(CO)cc(CO)c2)nn1.
What is the InChIKey of 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate?
The InChIKey is RNADRGDOSAXDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3O6/c1-11-16-42-30(41)32(7,8)33(9,12-2)20-28(29(40)43-31(4,5)6)34(10,13-3)37-21-27(35-36-37)15-14-24-17-25(22-38)19-26(18-24)23-39/h1,17-19,21,28,38-39H,12-16,20,22-23H2,2-10H3.
What are the key properties of 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate?
6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate has a molecular weight of 597.80 g/mol, XLogP of 5.14, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate is sourced from PubChem (CID 89228221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).