5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid

C32H54O7 — CID 140577498

IUPAC5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C1CCC(OC2CCC(C(C)(C)C3CCC(O)C(C(=O)O)C3)CC2)CC1)C1CCC(O)C(OC=O)C1
InChIInChI=1S/C32H54O7/c1-31(2,22-9-15-27(34)26(17-22)30(36)37)20-5-11-24(12-6-20)39-25-13-7-21(8-14-25)32(3,4)23-10-16-28(35)29(18-23)38-19-33/h19-29,34-35H,5-18H2,1-4H3,(H,36,37)
InChIKeyDHCAYERUSAMNHT-UHFFFAOYSA-N
MW550.78 g/mol
LogP5.74
Rot. Bonds9

About 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid

5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid (PubChem CID 140577498) has the molecular formula C32H54O7 and a molecular weight of 550.78 g/mol. Its IUPAC name is 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid
PubChem CID140577498
Molecular FormulaC32H54O7
Molecular Weight550.78 g/mol
Exact Mass550.39
IUPAC Name5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C1CCC(OC2CCC(C(C)(C)C3CCC(O)C(C(=O)O)C3)CC2)CC1)C1CCC(O)C(OC=O)C1
InChIInChI=1S/C32H54O7/c1-31(2,22-9-15-27(34)26(17-22)30(36)37)20-5-11-24(12-6-20)39-25-13-7-21(8-14-25)32(3,4)23-10-16-28(35)29(18-23)38-19-33/h19-29,34-35H,5-18H2,1-4H3,(H,36,37)
InChIKeyDHCAYERUSAMNHT-UHFFFAOYSA-N
XLogP5.74
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 5-(2-cyclohexylpropan-2-yl)-2-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycyclohexane-1-carboxylate
CID 140514736
[4-(2-cyclohexylpropan-2-yl)cyclohexyl] 3-[2-[4-[4-[2-[3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]oxycarbonylcyclohexyl]propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]cyclohexane-1-carboxylate
CID 140514735
[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021
2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]cyclohexane-1-carboxylic acid
CID 70906811
[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate
CID 89386711
1-[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl]propan-2-one
CID 66804444
(2-hydroxycycloheptyl) formate
CID 130142340
3-hydroxy-2-methylcyclopentane-1-carboxylic acid
CID 55301199
4-[2-[4-[4,4-bis(trifluoromethyl)oxetan-2-yl]oxycyclohexyl]propan-2-yl]cyclohexan-1-ol
CID 89385994
4-(4-tert-butylcyclohexyl)oxycyclohexan-1-ol
CID 102283442
trans-(1R,3R)-3-tert-butylcyclopentane-1-carboxylic acid
CID 15315966
4-methoxy-2-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 149145912

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid (CID 140577498) is 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid is CC(C)(C1CCC(OC2CCC(C(C)(C)C3CCC(O)C(C(=O)O)C3)CC2)CC1)C1CCC(O)C(OC=O)C1.
What is the InChIKey of 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is DHCAYERUSAMNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O7/c1-31(2,22-9-15-27(34)26(17-22)30(36)37)20-5-11-24(12-6-20)39-25-13-7-21(8-14-25)32(3,4)23-10-16-28(35)29(18-23)38-19-33/h19-29,34-35H,5-18H2,1-4H3,(H,36,37).
What are the key properties of 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid?
5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 550.78 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-[2-(3-formyloxy-4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxycyclohexyl]propan-2-yl]-2-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 140577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).