(1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C15H18O4 — CID 13479097

IUPAC(1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@@H](C(C)(C)C)O2
InChIInChI=1S/C15H18O4/c1-14(2,3)13-12-11(16)9-7-5-6-8-10(9)15(17-4,18-12)19-13/h5-8,12-13H,1-4H3/t12-,13-,15+/m0/s1
InChIKeyGPRHXNMVQHHZDN-KCQAQPDRSA-N
MW262.31 g/mol
LogP2.47
Rot. Bonds1

About (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 13479097) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID13479097
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@@H](C(C)(C)C)O2
InChIInChI=1S/C15H18O4/c1-14(2,3)13-12-11(16)9-7-5-6-8-10(9)15(17-4,18-12)19-13/h5-8,12-13H,1-4H3/t12-,13-,15+/m0/s1
InChIKeyGPRHXNMVQHHZDN-KCQAQPDRSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one with MolForge

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Related Compounds

(1S,13R)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
CID 10706216
(1R,13S)-13-methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
CID 46854652
(13S)-13-butyl-12,21-dioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
CID 24871419
(1S,9R,10R)-10-[(4-fluorophenyl)methoxymethyl]-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11313933
13-Methyl-14,16-dioxatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,10-dione
CID 21668715
Spiro[5H-furo[3,2-b]naphtho[2,3-d]pyran-5,2'-[2H]pyran]-2,6,11(3H)-trione, 3',3a,4',5',6',11b-hexahydro-6'-methyl-
CID 369540
(1S,5S,7S)-2',4'-ditert-butyl-5-phenylspiro[6,8-dioxabicyclo[3.2.1]octane-7,6'-cyclohexa-2,4-diene]-1',2-dione
CID 11090520
(1S,9R,10S)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11347954
dimethyl (1R,9R)-1-methoxy-8-oxo-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 11758945
1h-2-Benzopyran-4(3h)-one,1-(acetyloxy)-
CID 13171766
1-Methoxy-10,10-dimethyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13190784
10-(2,6-Dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13190792

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 13479097) is (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@@]12O[C@@H](C(=O)c3ccccc31)[C@@H](C(C)(C)C)O2.
What is the InChIKey of (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is GPRHXNMVQHHZDN-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H18O4/c1-14(2,3)13-12-11(16)9-7-5-6-8-10(9)15(17-4,18-12)19-13/h5-8,12-13H,1-4H3/t12-,13-,15+/m0/s1.
What are the key properties of (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 262.31 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-10-tert-butyl-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 13479097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).