(2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one

C34H58O11 — CID 52952806

IUPAC(2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CC(O)CCCCCCOCCOCCOCCOCCOCCCCCCC(O)CC2=C[C@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C34H58O11/c1-27-23-29(33(37)44-27)25-31(35)11-7-3-5-9-13-39-15-17-41-19-21-43-22-20-42-18-16-40-14-10-6-4-8-12-32(36)26-30-24-28(2)45-34(30)38/h23-24,27-28,31-32,35-36H,3-22,25-26H2,1-2H3/t27-,28-,31?,32?/m0/s1
InChIKeyBENWVIXMLNMCJH-WHLOOWMUSA-N
MW642.83 g/mol
LogP4.22
Rot. Bonds30

About (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one

(2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one (PubChem CID 52952806) has the molecular formula C34H58O11 and a molecular weight of 642.83 g/mol. Its IUPAC name is (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one
PubChem CID52952806
Molecular FormulaC34H58O11
Molecular Weight642.83 g/mol
Exact Mass642.40
IUPAC Name(2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CC(O)CCCCCCOCCOCCOCCOCCOCCCCCCC(O)CC2=C[C@H](C)OC2=O)C(=O)O1
InChIInChI=1S/C34H58O11/c1-27-23-29(33(37)44-27)25-31(35)11-7-3-5-9-13-39-15-17-41-19-21-43-22-20-42-18-16-40-14-10-6-4-8-12-32(36)26-30-24-28(2)45-34(30)38/h23-24,27-28,31-32,35-36H,3-22,25-26H2,1-2H3/t27-,28-,31?,32?/m0/s1
InChIKeyBENWVIXMLNMCJH-WHLOOWMUSA-N
XLogP4.22
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one with MolForge

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Related Compounds

(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
2-methyl-4-(2,8,15,16-tetrahydroxytriacontyl)-2H-furan-5-one
CID 78384962
4-[(13S,14R,17S,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 100927505
(2S)-4-[(2R,7S,13R,14S,17R,18S)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 162986369
(2S)-4-[(2S,8S,13R,14R,17S,18R)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
CID 154497055
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 11319195
(2S)-4-[(13S)-13-hydroxy-14-[2-[(2S)-2-hydroxydodecoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
CID 10099194
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,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
CID 10698767
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one (CID 52952806) is (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one is C[C@H]1C=C(CC(O)CCCCCCOCCOCCOCCOCCOCCCCCCC(O)CC2=C[C@H](C)OC2=O)C(=O)O1.
What is the InChIKey of (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one?
The InChIKey is BENWVIXMLNMCJH-WHLOOWMUSA-N. The full InChI is InChI=1S/C34H58O11/c1-27-23-29(33(37)44-27)25-31(35)11-7-3-5-9-13-39-15-17-41-19-21-43-22-20-42-18-16-40-14-10-6-4-8-12-32(36)26-30-24-28(2)45-34(30)38/h23-24,27-28,31-32,35-36H,3-22,25-26H2,1-2H3/t27-,28-,31?,32?/m0/s1.
What are the key properties of (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one?
(2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one has a molecular weight of 642.83 g/mol, XLogP of 4.22, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-hydroxy-8-[2-[2-[2-[2-[7-hydroxy-8-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 52952806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).