(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate

C21H28O6 — CID 53322265

IUPAC(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate
SMILESCC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCCC2
InChIInChI=1S/C21H28O6/c1-15(22)26-18-13-17-11-9-7-5-3-4-6-8-10-12-25-21(24)20(17)19(14-18)27-16(2)23/h13-14H,3-12H2,1-2H3
InChIKeyYJVCOVKCTYVELW-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.37
Rot. Bonds2

About (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate

(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate (PubChem CID 53322265) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate.

Molecular Properties

Compound Name(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate
PubChem CID53322265
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate
SMILESCC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCCC2
InChIInChI=1S/C21H28O6/c1-15(22)26-18-13-17-11-9-7-5-3-4-6-8-10-12-25-21(24)20(17)19(14-18)27-16(2)23/h13-14H,3-12H2,1-2H3
InChIKeyYJVCOVKCTYVELW-UHFFFAOYSA-N
XLogP4.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl) acetate
CID 143282496
N-[2-[[18-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 4839436
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
CID 854332
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
CID 15503046
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
5,7-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
CID 54544855
(12-oxo-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaenyl) acetate
CID 156785919
benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate
CID 142101371
[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
CID 23426767

Frequently Asked Questions

What is the IUPAC name of (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate?
The IUPAC name of (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate (CID 53322265) is (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate.
What is the SMILES notation for (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate?
The canonical SMILES for (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate is CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)OCCCCCCCCCC2.
What is the InChIKey of (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate?
The InChIKey is YJVCOVKCTYVELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-15(22)26-18-13-17-11-9-7-5-3-4-6-8-10-12-25-21(24)20(17)19(14-18)27-16(2)23/h13-14H,3-12H2,1-2H3.
What are the key properties of (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate?
(18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate has a molecular weight of 376.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (18-acetyloxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl) acetate is sourced from PubChem (CID 53322265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).