octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

C33H54O6 — CID 44587279

IUPACoctadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[C@H]1C[C@@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C33H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-31(36)26-30-25-29(35)27-33(38-30)23-22-32(39-33)20-18-28(34)19-21-32/h18-21,29-30,35H,2-17,22-27H2,1H3/t29-,30-,33+/m1/s1
InChIKeyNQUDMYZMYGNUEB-QSCLJHCWSA-N
MW546.79 g/mol
LogP7.66
Rot. Bonds19

About octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate

octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (PubChem CID 44587279) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
PubChem CID44587279
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Nameoctadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C[C@H]1C[C@@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C33H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-31(36)26-30-25-29(35)27-33(38-30)23-22-32(39-33)20-18-28(34)19-21-32/h18-21,29-30,35H,2-17,22-27H2,1H3/t29-,30-,33+/m1/s1
InChIKeyNQUDMYZMYGNUEB-QSCLJHCWSA-N
XLogP7.66
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 25259398
(2R,4R,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 44613556
2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 74333690
(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 102164640
(2R,6S)-2-hydroxy-4-(2-oxopropyl)-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 135009262
[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
CID 25034405
(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
CID 163067484
(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
CID 166440454
[(2S,5S)-2-(hydroxymethyl)-5-(2-oxo-2-tetradecoxyethyl)oxolan-2-yl]methyl hexanoate
CID 101041814
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
tridecyl adamantane-1-carboxylate
CID 585445
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The IUPAC name of octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate (CID 44587279) is octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate.
What is the SMILES notation for octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The canonical SMILES for octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is CCCCCCCCCCCCCCCCCCOC(=O)C[C@H]1C[C@@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
The InChIKey is NQUDMYZMYGNUEB-QSCLJHCWSA-N. The full InChI is InChI=1S/C33H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-37-31(36)26-30-25-29(35)27-33(38-30)23-22-32(39-33)20-18-28(34)19-21-32/h18-21,29-30,35H,2-17,22-27H2,1H3/t29-,30-,33+/m1/s1.
What are the key properties of octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate?
octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate has a molecular weight of 546.79 g/mol, XLogP of 7.66, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate is sourced from PubChem (CID 44587279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).