(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one

C33H60O7 — CID 50941947

IUPAC(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCC(O)CCCC[C@H](O)COCCOC[C@@H](O)CCCCC2CCCCC2)C(=O)O1
InChIInChI=1S/C33H60O7/c1-27-24-29(33(37)40-27)17-8-3-2-4-9-18-30(34)19-12-13-21-32(36)26-39-23-22-38-25-31(35)20-11-10-16-28-14-6-5-7-15-28/h24,27-28,30-32,34-36H,2-23,25-26H2,1H3/t27-,30?,31-,32-/m0/s1
InChIKeyXJAKYQKMYTWZPQ-HROCFWHJSA-N
MW568.84 g/mol
LogP6.41
Rot. Bonds25

About (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 50941947) has the molecular formula C33H60O7 and a molecular weight of 568.84 g/mol. Its IUPAC name is (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one
PubChem CID50941947
Molecular FormulaC33H60O7
Molecular Weight568.84 g/mol
Exact Mass568.43
IUPAC Name(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCC(O)CCCC[C@H](O)COCCOC[C@@H](O)CCCCC2CCCCC2)C(=O)O1
InChIInChI=1S/C33H60O7/c1-27-24-29(33(37)40-27)17-8-3-2-4-9-18-30(34)19-12-13-21-32(36)26-39-23-22-38-25-31(35)20-11-10-16-28-14-6-5-7-15-28/h24,27-28,30-32,34-36H,2-23,25-26H2,1H3/t27-,30?,31-,32-/m0/s1
InChIKeyXJAKYQKMYTWZPQ-HROCFWHJSA-N
XLogP6.41
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one (CID 50941947) is (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one is C[C@H]1C=C(CCCCCCCC(O)CCCC[C@H](O)COCCOC[C@@H](O)CCCCC2CCCCC2)C(=O)O1.
What is the InChIKey of (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is XJAKYQKMYTWZPQ-HROCFWHJSA-N. The full InChI is InChI=1S/C33H60O7/c1-27-24-29(33(37)40-27)17-8-3-2-4-9-18-30(34)19-12-13-21-32(36)26-39-23-22-38-25-31(35)20-11-10-16-28-14-6-5-7-15-28/h24,27-28,30-32,34-36H,2-23,25-26H2,1H3/t27-,30?,31-,32-/m0/s1.
What are the key properties of (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 568.84 g/mol, XLogP of 6.41, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-hydroxyhexoxy]ethoxy]-8,13-dihydroxytetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 50941947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).