8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one

C23H42O6 — CID 70597333

IUPAC8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
SMILESCCCCCCC(O)C(O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H42O6/c1-2-3-4-9-12-20(26)21(27)14-13-19-18(22(28)15-23(19)29)11-8-6-5-7-10-17(25)16-24/h13-14,18-24,26-29H,2-12,15-16H2,1H3/b14-13+/t18-,19-,20?,21?,22+,23-/m1/s1
InChIKeyALUVZXQSLUUZLN-SPMXPROSSA-N
MW414.58 g/mol
LogP2.49
Rot. Bonds16

About 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one

8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one (PubChem CID 70597333) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one.

Molecular Properties

Compound Name8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
PubChem CID70597333
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one
SMILESCCCCCCC(O)C(O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H42O6/c1-2-3-4-9-12-20(26)21(27)14-13-19-18(22(28)15-23(19)29)11-8-6-5-7-10-17(25)16-24/h13-14,18-24,26-29H,2-12,15-16H2,1H3/b14-13+/t18-,19-,20?,21?,22+,23-/m1/s1
InChIKeyALUVZXQSLUUZLN-SPMXPROSSA-N
XLogP2.49
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 35022353
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxydec-1-enyl]cyclopentyl]heptanoic acid
CID 18650345
7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 131706835
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 11164145
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid
CID 122176725
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)heptanamide
CID 54761722
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
CID 156963876
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-1-hydroxyhept-5-en-2-one
CID 70157531
6-[(1S,2S,3S,5R)-2-(3-hydroperoxyoct-1-enyl)-3,5-dihydroxycyclopentyl]hexanoic acid
CID 88844498
7-[3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]-6-oxoheptanoic acid
CID 1866
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoic acid
CID 71217034

Frequently Asked Questions

What is the IUPAC name of 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one?
The IUPAC name of 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one (CID 70597333) is 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one.
What is the SMILES notation for 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one?
The canonical SMILES for 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one is CCCCCCC(O)C(O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)CO)[C@@H](O)C[C@H]1O.
What is the InChIKey of 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one?
The InChIKey is ALUVZXQSLUUZLN-SPMXPROSSA-N. The full InChI is InChI=1S/C23H42O6/c1-2-3-4-9-12-20(26)21(27)14-13-19-18(22(28)15-23(19)29)11-8-6-5-7-10-17(25)16-24/h13-14,18-24,26-29H,2-12,15-16H2,1H3/b14-13+/t18-,19-,20?,21?,22+,23-/m1/s1.
What are the key properties of 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one?
8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one has a molecular weight of 414.58 g/mol, XLogP of 2.49, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R,2R,3R,5S)-2-[(E)-3,4-dihydroxydec-1-enyl]-3,5-dihydroxycyclopentyl]-1-hydroxyoctan-2-one is sourced from PubChem (CID 70597333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).