(1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione

C14H16O6 — CID 10423766

IUPAC(1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione
SMILESCO[C@]12C=C(C)OC(=O)[C@H]1[C@@H]1C(=O)OC(C)=C[C@@]12OC
InChIInChI=1S/C14H16O6/c1-7-5-13(17-3)9(11(15)19-7)10-12(16)20-8(2)6-14(10,13)18-4/h5-6,9-10H,1-4H3/t9-,10-,13-,14-/m1/s1
InChIKeyAOCQATWBJPOTMG-DMTCVQMQSA-N
MW280.28 g/mol
LogP0.92
Rot. Bonds2

About (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione

(1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione (PubChem CID 10423766) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione.

Molecular Properties

Compound Name(1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione
PubChem CID10423766
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione
SMILESCO[C@]12C=C(C)OC(=O)[C@H]1[C@@H]1C(=O)OC(C)=C[C@@]12OC
InChIInChI=1S/C14H16O6/c1-7-5-13(17-3)9(11(15)19-7)10-12(16)20-8(2)6-14(10,13)18-4/h5-6,9-10H,1-4H3/t9-,10-,13-,14-/m1/s1
InChIKeyAOCQATWBJPOTMG-DMTCVQMQSA-N
XLogP0.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione with MolForge

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Related Compounds

(2S,6R,8S,12R)-1,14-dimethyl-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 97295744
(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
CID 98539226
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
3-ethyl-5-methyl-3H-furan-2-one
CID 10606746
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
8,10-dimethoxy-5,9,12-trioxapentacyclo[6.5.0.02,11.03,7.04,10]tridecane-6,13-dione
CID 101485823
(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10561084
(6S)-4-oxatetracyclo[5.2.1.11,7.02,6]undecane-3,5-dione
CID 163649355
(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98229912
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione?
The IUPAC name of (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione (CID 10423766) is (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione.
What is the SMILES notation for (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione?
The canonical SMILES for (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione is CO[C@]12C=C(C)OC(=O)[C@H]1[C@@H]1C(=O)OC(C)=C[C@@]12OC.
What is the InChIKey of (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione?
The InChIKey is AOCQATWBJPOTMG-DMTCVQMQSA-N. The full InChI is InChI=1S/C14H16O6/c1-7-5-13(17-3)9(11(15)19-7)10-12(16)20-8(2)6-14(10,13)18-4/h5-6,9-10H,1-4H3/t9-,10-,13-,14-/m1/s1.
What are the key properties of (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione?
(1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione has a molecular weight of 280.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione is sourced from PubChem (CID 10423766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).