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

C14H16O4 — CID 13479095

IUPAC(1R,9S,10R)-1-methoxy-10-propan-2-yl-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)O2
InChIInChI=1S/C14H16O4/c1-8(2)12-13-11(15)9-6-4-5-7-10(9)14(16-3,17-12)18-13/h4-8,12-13H,1-3H3/t12-,13-,14-/m1/s1
InChIKeyRCMXCGIJWNYPMR-MGPQQGTHSA-N
MW248.28 g/mol
LogP2.08
Rot. Bonds2

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

(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 13479095) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID13479095
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1R,9S,10R)-1-methoxy-10-propan-2-yl-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)O2
InChIInChI=1S/C14H16O4/c1-8(2)12-13-11(15)9-6-4-5-7-10(9)14(16-3,17-12)18-13/h4-8,12-13H,1-3H3/t12-,13-,14-/m1/s1
InChIKeyRCMXCGIJWNYPMR-MGPQQGTHSA-N
XLogP2.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13190793
(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione
CID 155931100
benzyl (1S,9S,10S)-10-ethyl-1-methoxy-8-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-10-carboxylate
CID 11383040
(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102275933
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
(1R,9R,10S,12R)-1-methoxy-10,12-diphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11610338
(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11640841
(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
methyl 4,4-bis(ethylsulfanyl)-3-methyl-1-oxo-2,3-dihydronaphthalene-2-carboxylate
CID 10735771
(1R,9R,10S)-1-methoxy-11-phenyl-10-(2-phenylmethoxyphenyl)-12-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 11662660
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 13479095) is (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1R,9S,10R)-1-methoxy-10-propan-2-yl-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)O2.
What is the InChIKey of (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is RCMXCGIJWNYPMR-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H16O4/c1-8(2)12-13-11(15)9-6-4-5-7-10(9)14(16-3,17-12)18-13/h4-8,12-13H,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 248.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 13479095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).