2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate

C16H14O5 — CID 72737237

IUPAC2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate
SMILESCC(C)COC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIInChI=1S/C16H14O5/c1-9(2)8-19-16(18)21-12-6-7-13-14-10(12)4-3-5-11(14)15(17)20-13/h3-7,9H,8H2,1-2H3
InChIKeyUXQHDSURPAUMQH-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.54
Rot. Bonds3

About 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate

2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate (PubChem CID 72737237) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate.

Molecular Properties

Compound Name2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate
PubChem CID72737237
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate
SMILESCC(C)COC(=O)Oc1ccc2c3c(cccc13)C(=O)O2
InChIInChI=1S/C16H14O5/c1-9(2)8-19-16(18)21-12-6-7-13-14-10(12)4-3-5-11(14)15(17)20-13/h3-7,9H,8H2,1-2H3
InChIKeyUXQHDSURPAUMQH-UHFFFAOYSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-(2-methylpropoxycarbonyloxy)phenyl] 2-methylpropyl carbonate
CID 6429237
[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239802
[2,3-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239613
[4-(2-methylpropoxycarbonyloxy)-2-phenoxynaphthalen-1-yl] 2-methylpropyl carbonate
CID 153323186
[2-(2-methylpropoxycarbonyloxy)phenyl] furan-2-carboxylate
CID 91700704
(2-butoxycarbonyloxyphenyl) 2-methylpropyl carbonate
CID 91704527
(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239801
methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate
CID 159698289
4-O-(2,6-dimethoxyphenyl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721494
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
(7-hydroxy-1H-indol-2-yl) 2-methylpropyl carbonate
CID 70474454
[(3S)-8'-acetyloxy-4'-oxospiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-3,1'-naphthalene]-7-yl] acetate
CID 102413767

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate?
The IUPAC name of 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate (CID 72737237) is 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate.
What is the SMILES notation for 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate?
The canonical SMILES for 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate is CC(C)COC(=O)Oc1ccc2c3c(cccc13)C(=O)O2.
What is the InChIKey of 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate?
The InChIKey is UXQHDSURPAUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-9(2)8-19-16(18)21-12-6-7-13-14-10(12)4-3-5-11(14)15(17)20-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate?
2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate has a molecular weight of 286.28 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) carbonate is sourced from PubChem (CID 72737237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).