[5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate

C32H42O8 — CID 139987109

IUPAC[5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1C2C(=O)OC(=O)C2c2cc(C)ccc2C1C1CC(=O)OC1=O
InChIInChI=1S/C32H42O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-25(33)38-19-24-27(23-18-26(34)39-30(23)35)21-16-15-20(2)17-22(21)28-29(24)32(37)40-31(28)36/h15-17,23-24,27-29H,3-14,18-19H2,1-2H3
InChIKeyPUZWQGFNGJQNQK-UHFFFAOYSA-N
MW554.68 g/mol
LogP5.83
Rot. Bonds15

About [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate

[5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate (PubChem CID 139987109) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate
PubChem CID139987109
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name[5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1C2C(=O)OC(=O)C2c2cc(C)ccc2C1C1CC(=O)OC1=O
InChIInChI=1S/C32H42O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-25(33)38-19-24-27(23-18-26(34)39-30(23)35)21-16-15-20(2)17-22(21)28-29(24)32(37)40-31(28)36/h15-17,23-24,27-29H,3-14,18-19H2,1-2H3
InChIKeyPUZWQGFNGJQNQK-UHFFFAOYSA-N
XLogP5.83
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dioxooxolan-3-yl)-4-hexadecoxy-8-methyl-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 139987105
5-(2,5-dioxooxolan-3-yl)-8-octadecoxy-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 22486579
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl decanoate
CID 142645253
[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate
CID 11365499
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate
CID 142645249
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
6-O-[4-ethyl-2-(5-ethyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] 1-O-[4-ethyl-2-(5-methyl-2-oxo-3H-1-benzofuran-3-yl)phenyl] hexanedioate
CID 21344702
[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl tetradecanoate
CID 118561897
[(2R,3S,4S)-3,4-dihydroxy-5-oxooxan-2-yl]methyl hexadecanoate
CID 11025777

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate?
The IUPAC name of [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate (CID 139987109) is [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate.
What is the SMILES notation for [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate?
The canonical SMILES for [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1C2C(=O)OC(=O)C2c2cc(C)ccc2C1C1CC(=O)OC1=O.
What is the InChIKey of [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate?
The InChIKey is PUZWQGFNGJQNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-25(33)38-19-24-27(23-18-26(34)39-30(23)35)21-16-15-20(2)17-22(21)28-29(24)32(37)40-31(28)36/h15-17,23-24,27-29H,3-14,18-19H2,1-2H3.
What are the key properties of [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate?
[5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate has a molecular weight of 554.68 g/mol, XLogP of 5.83, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dioxooxolan-3-yl)-8-methyl-1,3-dioxo-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-4-yl]methyl tetradecanoate is sourced from PubChem (CID 139987109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).