(9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid

C18H32O6 — CID 132576180

IUPAC(9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid
SMILESCCC(O)/C=C/[C@H]1O[C@@H]([C@@H](O)CCCCCCCC(=O)O)C[C@@H]1O
InChIInChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1
InChIKeyABMOBHDJIUJCNP-PTZPOEMYSA-N
MW344.45 g/mol
LogP2.01
Rot. Bonds12

About (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid

(9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid (PubChem CID 132576180) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid.

Molecular Properties

Compound Name(9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid
PubChem CID132576180
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid
SMILESCCC(O)/C=C/[C@H]1O[C@@H]([C@@H](O)CCCCCCCC(=O)O)C[C@@H]1O
InChIInChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1
InChIKeyABMOBHDJIUJCNP-PTZPOEMYSA-N
XLogP2.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sorbitan mono-(9Z)-9-octadecenoate
CID 9920342
Glyceryl Ricinoleate
CID 6433266
(+)-Annonacin
CID 354398
Sorbitan Trioleate
CID 9920343
Acetogenins
CID 393472
Corossoline
CID 11071966
Sorbitan Dioleate
CID 22833309
2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
CID 357928
Neoreticulatacin A
CID 14759338
Muricatetrocin C
CID 72813674
(S)-3-{(2R,13S)-2,13-Dihydroxy-13-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-8-oxo-tridecyl}-5-methyl-5H-furan-2-one
CID 44353868
Squafosacin B
CID 44577070

Frequently Asked Questions

What is the IUPAC name of (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
The IUPAC name of (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid (CID 132576180) is (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid.
What is the SMILES notation for (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
The canonical SMILES for (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid is CCC(O)/C=C/[C@H]1O[C@@H]([C@@H](O)CCCCCCCC(=O)O)C[C@@H]1O.
What is the InChIKey of (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
The InChIKey is ABMOBHDJIUJCNP-PTZPOEMYSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-13(19)10-11-16-15(21)12-17(24-16)14(20)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13?,14-,15-,16+,17+/m0/s1.
What are the key properties of (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid?
(9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid has a molecular weight of 344.45 g/mol, XLogP of 2.01, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxypent-1-enyl]oxolan-2-yl]nonanoic acid is sourced from PubChem (CID 132576180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).