ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate

C29H56O10 — CID 90799701

IUPACethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
SMILESCC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H44O10.2C2H6/c1-2-3-6-9-16-17(19(28)14-18(16)27)10-7-4-5-8-11-21(29)33-12-13-34-25-24(32)23(31)22(30)20(15-26)35-25;2*1-2/h16-18,20,22-27,30-32H,2-15H2,1H3;2*1-2H3/t16?,17?,18?,20-,22-,23+,24-,25?;;/m1../s1
InChIKeyMFWSDPILRNYKQL-PRBIBRESSA-N
MW564.76 g/mol
LogP2.89
Rot. Bonds16

About ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate

ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate (PubChem CID 90799701) has the molecular formula C29H56O10 and a molecular weight of 564.76 g/mol. Its IUPAC name is ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate.

Molecular Properties

Compound Nameethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
PubChem CID90799701
Molecular FormulaC29H56O10
Molecular Weight564.76 g/mol
Exact Mass564.39
IUPAC Nameethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
SMILESCC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H44O10.2C2H6/c1-2-3-6-9-16-17(19(28)14-18(16)27)10-7-4-5-8-11-21(29)33-12-13-34-25-24(32)23(31)22(30)20(15-26)35-25;2*1-2/h16-18,20,22-27,30-32H,2-15H2,1H3;2*1-2H3/t16?,17?,18?,20-,22-,23+,24-,25?;;/m1../s1
InChIKeyMFWSDPILRNYKQL-PRBIBRESSA-N
XLogP2.89
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate with MolForge

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Related Compounds

7-[5-oxo-2-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]heptanoic acid
CID 58882422
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
CID 58882402
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-[3-hydroxy-5-oxo-2-[(E)-pent-1-enyl]cyclopentyl]heptanoate
CID 71190257
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[(2S)-2-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 172636473
[2-octacosanoyloxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206732
[2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206733
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[2-pentacosanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 133020603

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
The IUPAC name of ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate (CID 90799701) is ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate.
What is the SMILES notation for ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
The canonical SMILES for ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate is CC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
The InChIKey is MFWSDPILRNYKQL-PRBIBRESSA-N. The full InChI is InChI=1S/C25H44O10.2C2H6/c1-2-3-6-9-16-17(19(28)14-18(16)27)10-7-4-5-8-11-21(29)33-12-13-34-25-24(32)23(31)22(30)20(15-26)35-25;2*1-2/h16-18,20,22-27,30-32H,2-15H2,1H3;2*1-2H3/t16?,17?,18?,20-,22-,23+,24-,25?;;/m1../s1.
What are the key properties of ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate?
ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate has a molecular weight of 564.76 g/mol, XLogP of 2.89, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate is sourced from PubChem (CID 90799701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).