[(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate

C12H16O6 — CID 102174480

IUPAC[(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1C=CC=C[C@H]1COC(=O)OC
InChIInChI=1S/C12H16O6/c1-15-11(13)17-7-9-5-3-4-6-10(9)8-18-12(14)16-2/h3-6,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyHZTZKMIVQBBERB-AOOOYVTPSA-N
MW256.25 g/mol
LogP1.91
Rot. Bonds4

About [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate

[(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate (PubChem CID 102174480) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate.

Molecular Properties

Compound Name[(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate
PubChem CID102174480
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate
SMILESCOC(=O)OC[C@H]1C=CC=C[C@H]1COC(=O)OC
InChIInChI=1S/C12H16O6/c1-15-11(13)17-7-9-5-3-4-6-10(9)8-18-12(14)16-2/h3-6,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyHZTZKMIVQBBERB-AOOOYVTPSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,4R)-4-methoxycarbonyloxycyclopent-2-en-1-yl]methyl methyl carbonate
CID 10955368
cyclopropylmethyl methyl carbonate
CID 54535586
[(1S,6R)-6-methoxycarbonyloxycyclohexa-2,4-dien-1-yl] methyl carbonate
CID 102401861
methyl pyrrolidin-3-ylmethyl carbonate
CID 79337934
methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
CID 15278415
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
N,N-diethylethanamine;ethyl methyl carbonate
CID 175445497
(6-methoxycyclohexa-2,4-dien-1-yl)methanol
CID 146644669
7-methoxycarbonyloxyheptyl methyl carbonate
CID 162779746
6-methoxycarbonyloxyhexyl methyl carbonate
CID 20656357
diethyl carbonate;dimethyl carbonate;ethyl methyl carbonate
CID 87546918

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate?
The IUPAC name of [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate (CID 102174480) is [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate.
What is the SMILES notation for [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate?
The canonical SMILES for [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate is COC(=O)OC[C@H]1C=CC=C[C@H]1COC(=O)OC.
What is the InChIKey of [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate?
The InChIKey is HZTZKMIVQBBERB-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H16O6/c1-15-11(13)17-7-9-5-3-4-6-10(9)8-18-12(14)16-2/h3-6,9-10H,7-8H2,1-2H3/t9-,10+.
What are the key properties of [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate?
[(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate has a molecular weight of 256.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-(methoxycarbonyloxymethyl)cyclohexa-2,4-dien-1-yl]methyl methyl carbonate is sourced from PubChem (CID 102174480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).