(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione

C22H30O8 — CID 5320569

IUPAC(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
SMILESCOC1=CC(C)C2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)C(C3OCOC3[C@@]4(C)O)[C@@]2(C)C1=O
InChIInChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10?,11?,13-,15?,16?,18?,19+,20-,21-,22+/m1/s1
InChIKeyPTNGNIZYEVURDF-KWOWKQGHSA-N
MW422.47 g/mol
LogP0.94
Rot. Bonds1

About (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione

(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione (PubChem CID 5320569) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione.

Molecular Properties

Compound Name(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
PubChem CID5320569
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
SMILESCOC1=CC(C)C2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)C(C3OCOC3[C@@]4(C)O)[C@@]2(C)C1=O
InChIInChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10?,11?,13-,15?,16?,18?,19+,20-,21-,22+/m1/s1
InChIKeyPTNGNIZYEVURDF-KWOWKQGHSA-N
XLogP0.94
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-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,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 46173856
[(2S,6S,7S,9R,14S,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
CID 50990284
(1S,2S,6S,7R,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 162916524
(2S,9R,11S,13R,17S)-11,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one
CID 5320142
(1S,2S,7R,9R,13R,14S,15S,16S,17S)-13,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 162883277
(1R,2R,6R,7R,9S,13S,17R)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
CID 154831720
[(1S,2S,6S,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-4-yl] benzoate
CID 10719434
[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate
CID 10576898
(1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
CID 163010722
(1S,2S,6S,7S,9R,13R,17S)-4,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
CID 10292002
[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate
CID 5320160
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008

Frequently Asked Questions

What is the IUPAC name of (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione?
The IUPAC name of (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione (CID 5320569) is (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione.
What is the SMILES notation for (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione?
The canonical SMILES for (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione is COC1=CC(C)C2C[C@H]3OC(=O)C[C@]4(O)[C@@]3(C)C(C3OCOC3[C@@]4(C)O)[C@@]2(C)C1=O.
What is the InChIKey of (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione?
The InChIKey is PTNGNIZYEVURDF-KWOWKQGHSA-N. The full InChI is InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10?,11?,13-,15?,16?,18?,19+,20-,21-,22+/m1/s1.
What are the key properties of (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione?
(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione has a molecular weight of 422.47 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione is sourced from PubChem (CID 5320569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).