1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

C26H38O7 — CID 155770624

IUPAC1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESO=COC1(CCCCCCc2cc(CCCCCCC3(C(=O)O)CC3)c(O)c(O)c2O)CC1
InChIInChI=1S/C26H38O7/c27-18-33-26(15-16-26)12-8-4-2-6-10-20-17-19(21(28)23(30)22(20)29)9-5-1-3-7-11-25(13-14-25)24(31)32/h17-18,28-30H,1-16H2,(H,31,32)
InChIKeyAGAKICZPRWHHJQ-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.36
Rot. Bonds17

About 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid

1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (PubChem CID 155770624) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
PubChem CID155770624
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
SMILESO=COC1(CCCCCCc2cc(CCCCCCC3(C(=O)O)CC3)c(O)c(O)c2O)CC1
InChIInChI=1S/C26H38O7/c27-18-33-26(15-16-26)12-8-4-2-6-10-20-17-19(21(28)23(30)22(20)29)9-5-1-3-7-11-25(13-14-25)24(31)32/h17-18,28-30H,1-16H2,(H,31,32)
InChIKeyAGAKICZPRWHHJQ-UHFFFAOYSA-N
XLogP5.36
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid (CID 155770624) is 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is O=COC1(CCCCCCc2cc(CCCCCCC3(C(=O)O)CC3)c(O)c(O)c2O)CC1.
What is the InChIKey of 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
The InChIKey is AGAKICZPRWHHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O7/c27-18-33-26(15-16-26)12-8-4-2-6-10-20-17-19(21(28)23(30)22(20)29)9-5-1-3-7-11-25(13-14-25)24(31)32/h17-18,28-30H,1-16H2,(H,31,32).
What are the key properties of 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid?
1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid has a molecular weight of 462.58 g/mol, XLogP of 5.36, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[6-(1-formyloxycyclopropyl)hexyl]-2,3,4-trihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).