[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate

C23H34O5 — CID 157433740

IUPAC[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
SMILESCC1(CCCCCc2cc(O)c(O)c(CCCCC3(OC=O)CC3)c2O)CC1
InChIInChI=1S/C23H34O5/c1-22(11-12-22)9-5-2-3-7-17-15-19(25)21(27)18(20(17)26)8-4-6-10-23(13-14-23)28-16-24/h15-16,25-27H,2-14H2,1H3
InChIKeyOVJKVEBQYUHTJC-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.12
Rot. Bonds13

About [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate

[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate (PubChem CID 157433740) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
PubChem CID157433740
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
SMILESCC1(CCCCCc2cc(O)c(O)c(CCCCC3(OC=O)CC3)c2O)CC1
InChIInChI=1S/C23H34O5/c1-22(11-12-22)9-5-2-3-7-17-15-19(25)21(27)18(20(17)26)8-4-6-10-23(13-14-23)28-16-24/h15-16,25-27H,2-14H2,1H3
InChIKeyOVJKVEBQYUHTJC-UHFFFAOYSA-N
XLogP5.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-[3-[4-(1-formyloxycyclopropyl)butyl]-2,4,5-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770899
[1-[4-[2,4-dimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158438013
[1-[4-[4-hydroxy-3-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate
CID 158625964
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607
[1-[4-[2-hydroxy-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[4-[3-hydroxy-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[4-[2-methyl-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[4-[3-methyl-5-[6-(1-methylcyclopropyl)hexyl]phenyl]butyl]cyclopropyl] formate;[1-[5-[2,3,4-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate;[1-[5-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate;[1-[5-[2,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate;[1-[5-[2,3,6-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]phenyl]pentyl]cyclopropyl] formate
CID 159994307
5-[4-(1-ethylcyclopropyl)butyl]-4-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170106750
4,5-bis[3-(1-methylcyclopropyl)propyl]benzene-1,2,3-triol
CID 170104016
4-[4-(1-methylcyclopropyl)butyl]-6-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170103855
1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770624
7-[5-[4-(1-formyloxycyclopropyl)butyl]-2,3-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770708
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
5-[6-(1-ethylcyclopropyl)hexyl]-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,4-triol
CID 170106618

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The IUPAC name of [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate (CID 157433740) is [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate.
What is the SMILES notation for [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The canonical SMILES for [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate is CC1(CCCCCc2cc(O)c(O)c(CCCCC3(OC=O)CC3)c2O)CC1.
What is the InChIKey of [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
The InChIKey is OVJKVEBQYUHTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-22(11-12-22)9-5-2-3-7-17-15-19(25)21(27)18(20(17)26)8-4-6-10-23(13-14-23)28-16-24/h15-16,25-27H,2-14H2,1H3.
What are the key properties of [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate?
[1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate has a molecular weight of 390.52 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2,3,6-trihydroxy-5-[5-(1-methylcyclopropyl)pentyl]phenyl]butyl]cyclopropyl] formate is sourced from PubChem (CID 157433740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).