[5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate

C19H28O6 — CID 20746763

IUPAC[5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate
SMILESCC(=O)OCC1C(COC(C)=O)C2OC1C1C3OC(C(C)C3C)C21C
InChIInChI=1S/C19H28O6/c1-8-9(2)17-19(5)14(15(8)24-17)16-12(6-22-10(3)20)13(18(19)25-16)7-23-11(4)21/h8-9,12-18H,6-7H2,1-5H3
InChIKeyROOIQUSYYPCPKO-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.80
Rot. Bonds4

About [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate

[5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate (PubChem CID 20746763) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate
PubChem CID20746763
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate
SMILESCC(=O)OCC1C(COC(C)=O)C2OC1C1C3OC(C(C)C3C)C21C
InChIInChI=1S/C19H28O6/c1-8-9(2)17-19(5)14(15(8)24-17)16-12(6-22-10(3)20)13(18(19)25-16)7-23-11(4)21/h8-9,12-18H,6-7H2,1-5H3
InChIKeyROOIQUSYYPCPKO-UHFFFAOYSA-N
XLogP1.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(3aR,6R,7S)-2-methoxy-2,6,7-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 174331511
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
(2,3,5-triacetyloxy-6-methyloxan-4-yl)methyl acetate
CID 129237494
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(3aR,4S,6R,6aR)-4-chloro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521843
[2,5-diethyl-4-(1-hydroxycyclopentyl)oxolan-3-yl]methyl acetate
CID 23557726
2-[(1R,4R,5S)-5-(acetyloxymethyl)-4-methylcyclopent-2-en-1-yl]acetic acid
CID 102302499
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
(3-acetyloxy-4,5,6-trimethyloxan-2-yl)methyl acetate
CID 70208070

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate?
The IUPAC name of [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate (CID 20746763) is [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate.
What is the SMILES notation for [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate?
The canonical SMILES for [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate is CC(=O)OCC1C(COC(C)=O)C2OC1C1C3OC(C(C)C3C)C21C.
What is the InChIKey of [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate?
The InChIKey is ROOIQUSYYPCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-8-9(2)17-19(5)14(15(8)24-17)16-12(6-22-10(3)20)13(18(19)25-16)7-23-11(4)21/h8-9,12-18H,6-7H2,1-5H3.
What are the key properties of [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate?
[5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate has a molecular weight of 352.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-7,9,10-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl]methyl acetate is sourced from PubChem (CID 20746763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).