(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one

C12H12O4 — CID 15467590

IUPAC(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one
SMILESCOc1ccc2c(c1)[C@H]1O[C@@H]2[C@@H](OC)C1=O
InChIInChI=1S/C12H12O4/c1-14-6-3-4-7-8(5-6)10-9(13)12(15-2)11(7)16-10/h3-5,10-12H,1-2H3/t10-,11+,12+/m1/s1
InChIKeyUJFOYHCOHCHEPO-WOPDTQHZSA-N
MW220.22 g/mol
LogP1.41
Rot. Bonds2

About (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one

(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one (PubChem CID 15467590) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one
PubChem CID15467590
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one
SMILESCOc1ccc2c(c1)[C@H]1O[C@@H]2[C@@H](OC)C1=O
InChIInChI=1S/C12H12O4/c1-14-6-3-4-7-8(5-6)10-9(13)12(15-2)11(7)16-10/h3-5,10-12H,1-2H3/t10-,11+,12+/m1/s1
InChIKeyUJFOYHCOHCHEPO-WOPDTQHZSA-N
XLogP1.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
CID 125492900
1,3-dimethoxybenzene;1,4-dimethoxybenzene
CID 91359455
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
CID 10614452
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
azane;1,3-dimethoxybenzene
CID 70210283
CID 172849383
CID 172849383
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one
CID 129383938
3-(5-ethylfuran-2-yl)-5-methoxy-3H-2-benzofuran-1-one
CID 10729889
7-methoxy-3-(4-methoxyphenyl)-4-methyl-3,4-dihydroisochromen-1-one
CID 135033304
carbanide;1,3-dimethoxybenzene;rubidium(1+)
CID 160752391
calcium;1,3-dimethoxybenzene;hydride
CID 174808068
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491

Frequently Asked Questions

What is the IUPAC name of (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one?
The IUPAC name of (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one (CID 15467590) is (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one.
What is the SMILES notation for (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one?
The canonical SMILES for (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one is COc1ccc2c(c1)[C@H]1O[C@@H]2[C@@H](OC)C1=O.
What is the InChIKey of (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one?
The InChIKey is UJFOYHCOHCHEPO-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H12O4/c1-14-6-3-4-7-8(5-6)10-9(13)12(15-2)11(7)16-10/h3-5,10-12H,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one?
(1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one has a molecular weight of 220.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10R)-5,10-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 15467590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).