2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate

C28H34O10 — CID 118579672

IUPAC2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate
SMILESCCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)COC(=O)c1ccc2cc(C(=O)OC)ccc2c1
InChIInChI=1S/C28H34O10/c1-3-21(29)14-37-27(33)23-6-4-5-7-24(23)28(34)38-16-22(30)15-36-26(32)20-11-9-17-12-19(25(31)35-2)10-8-18(17)13-20/h8-13,21-24,29-30H,3-7,14-16H2,1-2H3
InChIKeyHURHBFHVUSQKMK-UHFFFAOYSA-N
MW530.57 g/mol
LogP2.81
Rot. Bonds11

About 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate

2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate (PubChem CID 118579672) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate
PubChem CID118579672
Molecular FormulaC28H34O10
Molecular Weight530.57 g/mol
Exact Mass530.22
IUPAC Name2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate
SMILESCCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)COC(=O)c1ccc2cc(C(=O)OC)ccc2c1
InChIInChI=1S/C28H34O10/c1-3-21(29)14-37-27(33)23-6-4-5-7-24(23)28(34)38-16-22(30)15-36-26(32)20-11-9-17-12-19(25(31)35-2)10-8-18(17)13-20/h8-13,21-24,29-30H,3-7,14-16H2,1-2H3
InChIKeyHURHBFHVUSQKMK-UHFFFAOYSA-N
XLogP2.81
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate with MolForge

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Related Compounds

2-hydroxybutyl 6-hydroxynaphthalene-2-carboxylate
CID 59791188
6-O-(2-hydroxybutyl) 2-O-[2-hydroxy-3-[2-(2-methoxy-2-oxoethyl)sulfanylacetyl]oxypropyl] naphthalene-2,6-dicarboxylate
CID 162506452
3-O-[2-hydroxy-3-[4-(2-hydroxybutoxycarbonyl)benzoyl]oxypropyl] 1-O-methyl 5-hydroxybenzene-1,3-dicarboxylate
CID 162506450
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate
CID 23569597
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
2-methylbutyl naphthalene-2-carboxylate
CID 21339899
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748
methyl 6-cyclopropylnaphthalene-2-carboxylate
CID 54752886
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate?
The IUPAC name of 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate (CID 118579672) is 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate.
What is the SMILES notation for 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate?
The canonical SMILES for 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate is CCC(O)COC(=O)C1CCCCC1C(=O)OCC(O)COC(=O)c1ccc2cc(C(=O)OC)ccc2c1.
What is the InChIKey of 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate?
The InChIKey is HURHBFHVUSQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O10/c1-3-21(29)14-37-27(33)23-6-4-5-7-24(23)28(34)38-16-22(30)15-36-26(32)20-11-9-17-12-19(25(31)35-2)10-8-18(17)13-20/h8-13,21-24,29-30H,3-7,14-16H2,1-2H3.
What are the key properties of 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate?
2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate has a molecular weight of 530.57 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-hydroxy-3-[2-(2-hydroxybutoxycarbonyl)cyclohexanecarbonyl]oxypropyl] 6-O-methyl naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 118579672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).