(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione

C17H20O5 — CID 59954396

IUPAC(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
SMILESCO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)C3(C)CCC[C@@]2(C)[C@@H]13
InChIInChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17?/m1/s1
InChIKeyXFWZBMTTXLUWKW-XOONIPECSA-N
MW304.34 g/mol
LogP2.12
Rot. Bonds1

About (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione

(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione (PubChem CID 59954396) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione.

Molecular Properties

Compound Name(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
PubChem CID59954396
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
SMILESCO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)C3(C)CCC[C@@]2(C)[C@@H]13
InChIInChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17?/m1/s1
InChIKeyXFWZBMTTXLUWKW-XOONIPECSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,6S,9R,12S)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 10425124
(1R,2R,5R,9S,12R,15S,19R)-1,5,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-10-en-14-one
CID 132604961
(1S,2R,3S,4R,9R,12R,15S,19S)-2,3-dihydroxy-1,4,15-trimethyl-8,13-dioxapentacyclo[10.6.1.02,10.04,9.015,19]nonadec-10-ene-7,14-dione
CID 100933729
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)acetic acid
CID 75152006
(1S,4R,8S)-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,9-dione
CID 177420299
(1S,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
CID 163028286
(2S)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one
CID 162884668
[2-hydroxy-2-(2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-5-yl)ethyl] hydrogen sulfate
CID 162851174
(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 14021015
5,9-dimethyl-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-triene-2,4-dione
CID 163051938

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The IUPAC name of (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione (CID 59954396) is (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione.
What is the SMILES notation for (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The canonical SMILES for (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione is CO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)C3(C)CCC[C@@]2(C)[C@@H]13.
What is the InChIKey of (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The InChIKey is XFWZBMTTXLUWKW-XOONIPECSA-N. The full InChI is InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17?/m1/s1.
What are the key properties of (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione has a molecular weight of 304.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione is sourced from PubChem (CID 59954396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).