(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

C18H14O9 — CID 162941230

IUPAC(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
SMILESCOc1cc(C)c2c(c1O)Oc1c(c(C)c(O)c3c1[C@H](O)OC3=O)OC2=O
InChIInChI=1S/C18H14O9/c1-5-4-7(24-3)12(20)14-8(5)16(21)26-13-6(2)11(19)9-10(15(13)25-14)18(23)27-17(9)22/h4,18-20,23H,1-3H3/t18-/m1/s1
InChIKeyCAIDWUCHPKFSPM-GOSISDBHSA-N
MW374.30 g/mol
LogP2.21
Rot. Bonds1

About (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione (PubChem CID 162941230) has the molecular formula C18H14O9 and a molecular weight of 374.30 g/mol. Its IUPAC name is (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione.

Molecular Properties

Compound Name(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
PubChem CID162941230
Molecular FormulaC18H14O9
Molecular Weight374.30 g/mol
Exact Mass374.06
IUPAC Name(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
SMILESCOc1cc(C)c2c(c1O)Oc1c(c(C)c(O)c3c1[C@H](O)OC3=O)OC2=O
InChIInChI=1S/C18H14O9/c1-5-4-7(24-3)12(20)14-8(5)16(21)26-13-6(2)11(19)9-10(15(13)25-14)18(23)27-17(9)22/h4,18-20,23H,1-3H3/t18-/m1/s1
InChIKeyCAIDWUCHPKFSPM-GOSISDBHSA-N
XLogP2.21
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione with MolForge

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Related Compounds

13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
CID 118343578
(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
8-chloro-9-hydroxy-3-methoxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
CID 14825968
7-chloro-3,4-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
CID 52937639
(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid
CID 100950189
[(17R)-5,13-diacetyloxy-4-(diacetyloxymethyl)-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaen-17-yl] acetate
CID 51398152
4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
CID 122397322
(3S)-3-hydroxy-4-methoxy-3H-2-benzofuran-1-one
CID 135372257
1,4-dihydroxy-2,10-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
CID 15512489
3-hydroxy-1,4,7,9,10-pentamethylbenzo[b][1,4]benzodioxepin-6-one
CID 90322823
3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
CID 45359375
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799

Frequently Asked Questions

What is the IUPAC name of (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione?
The IUPAC name of (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione (CID 162941230) is (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione.
What is the SMILES notation for (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione?
The canonical SMILES for (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione is COc1cc(C)c2c(c1O)Oc1c(c(C)c(O)c3c1[C@H](O)OC3=O)OC2=O.
What is the InChIKey of (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione?
The InChIKey is CAIDWUCHPKFSPM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14O9/c1-5-4-7(24-3)12(20)14-8(5)16(21)26-13-6(2)11(19)9-10(15(13)25-14)18(23)27-17(9)22/h4,18-20,23H,1-3H3/t18-/m1/s1.
What are the key properties of (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione?
(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione has a molecular weight of 374.30 g/mol, XLogP of 2.21, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione is sourced from PubChem (CID 162941230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).