(2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

C21H36O5 — CID 163186944

IUPAC(2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCC[C@H](C)O)[C@H]1C(=O)O
InChIInChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16,18-19,22H,2-15H2,1H3,(H,23,24)/t16-,18+,19-/m0/s1
InChIKeyUYUDMGMNHAKPEV-UHOSZYNNSA-N
MW368.51 g/mol
LogP4.62
Rot. Bonds15

About (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid

(2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (PubChem CID 163186944) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
PubChem CID163186944
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
SMILESC=C1C(=O)O[C@H](CCCCCCCCCCCCC[C@H](C)O)[C@H]1C(=O)O
InChIInChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16,18-19,22H,2-15H2,1H3,(H,23,24)/t16-,18+,19-/m0/s1
InChIKeyUYUDMGMNHAKPEV-UHOSZYNNSA-N
XLogP4.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid (CID 163186944) is (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is C=C1C(=O)O[C@H](CCCCCCCCCCCCC[C@H](C)O)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
The InChIKey is UYUDMGMNHAKPEV-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16,18-19,22H,2-15H2,1H3,(H,23,24)/t16-,18+,19-/m0/s1.
What are the key properties of (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid?
(2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid has a molecular weight of 368.51 g/mol, XLogP of 4.62, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(14S)-14-hydroxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 163186944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).