(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione

C19H22O5 — CID 10019526

IUPAC(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
SMILESC[C@@H]1C[C@@H]2[C@H]3/C=C4/C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]2C1=O)OC4=O
InChIInChI=1S/C19H22O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,20H,4-7H2,1H3/b16-8-/t9-,10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyBYUKEFZLYIFNCB-IXYWQHHVSA-N
MW330.38 g/mol
LogP1.60
Rot. Bonds

About (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione

(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione (PubChem CID 10019526) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione.

Molecular Properties

Compound Name(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
PubChem CID10019526
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
SMILESC[C@@H]1C[C@@H]2[C@H]3/C=C4/C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]2C1=O)OC4=O
InChIInChI=1S/C19H22O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,20H,4-7H2,1H3/b16-8-/t9-,10-,11-,12-,13+,14+,15+/m1/s1
InChIKeyBYUKEFZLYIFNCB-IXYWQHHVSA-N
XLogP1.60
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione 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,9R)-6-(hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
CID 15378302
3-Methyl-but-2-enoic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester
CID 118718653
Macquarimicin B
CID 54693606
Spinosyn tricyclic macrolactone
CID 90659227
9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one
CID 131752994
Cochleamycin A
CID 10362038
2-[1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 5316310
(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 11762427
6-(Hydroxymethyl)-2-methyl-10-methylidene-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
CID 73193303
7beta-(3'-Ethyl-cis-crotonoyloxy)-14-hydroxy-notonipetranone
CID 101641864
Lepiotaprocerin H
CID 146684204
[(4S,7R,8S,9S,10R,13R,14S,17R)-4-hydroxy-17-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 162918093

Frequently Asked Questions

What is the IUPAC name of (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione?
The IUPAC name of (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione (CID 10019526) is (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione.
What is the SMILES notation for (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione?
The canonical SMILES for (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione is C[C@@H]1C[C@@H]2[C@H]3/C=C4/C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]2C1=O)OC4=O.
What is the InChIKey of (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione?
The InChIKey is BYUKEFZLYIFNCB-IXYWQHHVSA-N. The full InChI is InChI=1S/C19H22O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,20H,4-7H2,1H3/b16-8-/t9-,10-,11-,12-,13+,14+,15+/m1/s1.
What are the key properties of (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione?
(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione has a molecular weight of 330.38 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione is sourced from PubChem (CID 10019526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).