(2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one

C35H62O7 — CID 44584240

IUPAC(2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H]1OCO[C@H](CCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-20-31-33-22-23-34(42-33)32(40-26-39-31)21-16-19-29(36)17-13-12-14-18-30(37)25-28-24-27(2)41-35(28)38/h24,27,29-34,36-37H,3-23,25-26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34-/m0/s1
InChIKeyCVTBDMFBFBIITE-RLWOUWICSA-N
MW594.87 g/mol
LogP7.69
Rot. Bonds23

About (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one (PubChem CID 44584240) has the molecular formula C35H62O7 and a molecular weight of 594.87 g/mol. Its IUPAC name is (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one
PubChem CID44584240
Molecular FormulaC35H62O7
Molecular Weight594.87 g/mol
Exact Mass594.45
IUPAC Name(2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCCCCCC[C@@H]1OCO[C@H](CCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)[C@@H]2CC[C@@H]1O2
InChIInChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-20-31-33-22-23-34(42-33)32(40-26-39-31)21-16-19-29(36)17-13-12-14-18-30(37)25-28-24-27(2)41-35(28)38/h24,27,29-34,36-37H,3-23,25-26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34-/m0/s1
InChIKeyCVTBDMFBFBIITE-RLWOUWICSA-N
XLogP7.69
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 129379329
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 25149220
4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 5459105
(2R)-4-[(2S,11R)-2,11-dihydroxy-11-[(2R,5S)-5-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 163081270
(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
CID 154497160
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
(2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
2-methyl-4-[(13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10746508
(2S)-2-methyl-4-[(2R,8R,15R)-2,8,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 44593342
(2R)-2-methyl-4-[(2R,8S,15R)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 163010106
(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
CID 10794005
(2S)-4-[(2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-dihydroxytridecyl]oxolan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
CID 100973139

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one (CID 44584240) is (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@@H]1OCO[C@H](CCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)[C@@H]2CC[C@@H]1O2.
What is the InChIKey of (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one?
The InChIKey is CVTBDMFBFBIITE-RLWOUWICSA-N. The full InChI is InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-20-31-33-22-23-34(42-33)32(40-26-39-31)21-16-19-29(36)17-13-12-14-18-30(37)25-28-24-27(2)41-35(28)38/h24,27,29-34,36-37H,3-23,25-26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34-/m0/s1.
What are the key properties of (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one has a molecular weight of 594.87 g/mol, XLogP of 7.69, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2R,8R)-11-[(1S,2R,6S,7S)-6-dodecyl-3,5,10-trioxabicyclo[5.2.1]decan-2-yl]-2,8-dihydroxyundecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 44584240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).