(2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

C66H124O13 — CID 161488543

IUPAC(2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)COCCOCC(O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O.CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C33H62O7.C33H62O6/c1-3-4-5-6-7-10-14-17-20-31(35)26-38-22-23-39-27-32(36)21-18-15-12-9-8-11-13-16-19-30(34)25-29-24-28(2)40-33(29)37;1-3-4-5-6-7-13-16-19-22-31(34)27-37-24-25-38-28-32(35)23-20-17-14-11-9-8-10-12-15-18-21-30-26-29(2)39-33(30)36/h24,28,30-32,34-36H,3-23,25-27H2,1-2H3;26,29,31-32,34-35H,3-25,27-28H2,1-2H3/t28-,30+,31-,32-;29-,31?,32?/m00/s1
InChIKeyWFHJCGDMSULCNO-MSOPPKNYSA-N
MW1125.70 g/mol
LogP14.62
Rot. Bonds58

About (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 161488543) has the molecular formula C66H124O13 and a molecular weight of 1125.70 g/mol. Its IUPAC name is (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
PubChem CID161488543
Molecular FormulaC66H124O13
Molecular Weight1125.70 g/mol
Exact Mass1124.90
IUPAC Name(2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCC(O)COCCOCC(O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O.CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O
InChIInChI=1S/C33H62O7.C33H62O6/c1-3-4-5-6-7-10-14-17-20-31(35)26-38-22-23-39-27-32(36)21-18-15-12-9-8-11-13-16-19-30(34)25-29-24-28(2)40-33(29)37;1-3-4-5-6-7-13-16-19-22-31(34)27-37-24-25-38-28-32(35)23-20-17-14-11-9-8-10-12-15-18-21-30-26-29(2)39-33(30)36/h24,28,30-32,34-36H,3-23,25-27H2,1-2H3;26,29,31-32,34-35H,3-25,27-28H2,1-2H3/t28-,30+,31-,32-;29-,31?,32?/m00/s1
InChIKeyWFHJCGDMSULCNO-MSOPPKNYSA-N
XLogP14.62
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds58
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.70
LogP ≤ 514.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (CID 161488543) is (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCC(O)COCCOCC(O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O.CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O.
What is the InChIKey of (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is WFHJCGDMSULCNO-MSOPPKNYSA-N. The full InChI is InChI=1S/C33H62O7.C33H62O6/c1-3-4-5-6-7-10-14-17-20-31(35)26-38-22-23-39-27-32(36)21-18-15-12-9-8-11-13-16-19-30(34)25-29-24-28(2)40-33(29)37;1-3-4-5-6-7-13-16-19-22-31(34)27-37-24-25-38-28-32(35)23-20-17-14-11-9-8-10-12-15-18-21-30-26-29(2)39-33(30)36/h24,28,30-32,34-36H,3-23,25-27H2,1-2H3;26,29,31-32,34-35H,3-25,27-28H2,1-2H3/t28-,30+,31-,32-;29-,31?,32?/m00/s1.
What are the key properties of (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 1125.70 g/mol, XLogP of 14.62, 58 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,13S)-2,13-dihydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one;(2S)-4-[13-hydroxy-14-[2-(2-hydroxydodecoxy)ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 161488543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).