(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate

C21H39O5PS — CID 53358655

IUPAC(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CSP(=O)(O)O1
InChIInChI=1S/C21H39O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-28-27(23,24)26-20/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)/b10-9-
InChIKeyDJFRFWMVQJONFI-KTKRTIGZSA-N
MW434.58 g/mol
LogP6.80
Rot. Bonds17

About (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate

(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate (PubChem CID 53358655) has the molecular formula C21H39O5PS and a molecular weight of 434.58 g/mol. Its IUPAC name is (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate
PubChem CID53358655
Molecular FormulaC21H39O5PS
Molecular Weight434.58 g/mol
Exact Mass434.23
IUPAC Name(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1CSP(=O)(O)O1
InChIInChI=1S/C21H39O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-28-27(23,24)26-20/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)/b10-9-
InChIKeyDJFRFWMVQJONFI-KTKRTIGZSA-N
XLogP6.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
CID 170846327
(2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl)methyl octadecanoate
CID 51040919
[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]methyl octadecanoate
CID 52922108
CID 131874851
CID 131874851
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(3S,4S)-4-[[(E)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (E)-octadec-9-enoate
CID 89427391
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
[1-methyl-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 158043530
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate?
The IUPAC name of (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate (CID 53358655) is (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate.
What is the SMILES notation for (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate?
The canonical SMILES for (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CSP(=O)(O)O1.
What is the InChIKey of (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate?
The InChIKey is DJFRFWMVQJONFI-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H39O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)25-18-20-19-28-27(23,24)26-20/h9-10,20H,2-8,11-19H2,1H3,(H,23,24)/b10-9-.
What are the key properties of (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate?
(2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate has a molecular weight of 434.58 g/mol, XLogP of 6.80, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-oxo-1,3,2λ5-oxathiaphospholan-5-yl)methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 53358655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).