(3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one

C24H44O5 — CID 146683941

IUPAC(3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one
SMILESC[C@@H](O)C[C@@H](O)C[C@@H]1CCCCCCCCCCCCCC[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C24H44O5/c1-20(25)18-22(27)19-23-15-13-11-9-7-5-3-2-4-6-8-10-12-14-21(26)16-17-24(28)29-23/h16-17,20-23,25-27H,2-15,18-19H2,1H3/b17-16+/t20-,21+,22-,23+/m1/s1
InChIKeyWFHNHKIPMIIXND-RWFKHETPSA-N
MW412.61 g/mol
LogP4.81
Rot. Bonds4

About (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one

(3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one (PubChem CID 146683941) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one.

Molecular Properties

Compound Name(3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one
PubChem CID146683941
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name(3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one
SMILESC[C@@H](O)C[C@@H](O)C[C@@H]1CCCCCCCCCCCCCC[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C24H44O5/c1-20(25)18-22(27)19-23-15-13-11-9-7-5-3-2-4-6-8-10-12-14-21(26)16-17-24(28)29-23/h16-17,20-23,25-27H,2-15,18-19H2,1H3/b17-16+/t20-,21+,22-,23+/m1/s1
InChIKeyWFHNHKIPMIIXND-RWFKHETPSA-N
XLogP4.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one?
The IUPAC name of (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one (CID 146683941) is (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one.
What is the SMILES notation for (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one?
The canonical SMILES for (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one is C[C@@H](O)C[C@@H](O)C[C@@H]1CCCCCCCCCCCCCC[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one?
The InChIKey is WFHNHKIPMIIXND-RWFKHETPSA-N. The full InChI is InChI=1S/C24H44O5/c1-20(25)18-22(27)19-23-15-13-11-9-7-5-3-2-4-6-8-10-12-14-21(26)16-17-24(28)29-23/h16-17,20-23,25-27H,2-15,18-19H2,1H3/b17-16+/t20-,21+,22-,23+/m1/s1.
What are the key properties of (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one?
(3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one has a molecular weight of 412.61 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,20S)-20-[(2R,4R)-2,4-dihydroxypentyl]-5-hydroxy-1-oxacycloicos-3-en-2-one is sourced from PubChem (CID 146683941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).