(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione

C18H20O6 — CID 122504351

IUPAC(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
SMILESCCc1oc(=O)cc2c1CC1OC(=O)[C@]3(C)C1[C@]2(C)[C@@H]1OC1[C@H]3O
InChIInChI=1S/C18H20O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h6,10,12-15,20H,4-5H2,1-3H3/t10?,12?,13?,14-,15-,17-,18-/m1/s1
InChIKeyUEZYUDAMQBJVJP-PLRYORECSA-N
MW332.35 g/mol
LogP0.71
Rot. Bonds1

About (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione

(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione (PubChem CID 122504351) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione.

Molecular Properties

Compound Name(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
PubChem CID122504351
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
SMILESCCc1oc(=O)cc2c1CC1OC(=O)[C@]3(C)C1[C@]2(C)[C@@H]1OC1[C@H]3O
InChIInChI=1S/C18H20O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h6,10,12-15,20H,4-5H2,1-3H3/t10?,12?,13?,14-,15-,17-,18-/m1/s1
InChIKeyUEZYUDAMQBJVJP-PLRYORECSA-N
XLogP0.71
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione?
The IUPAC name of (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione (CID 122504351) is (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione.
What is the SMILES notation for (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione?
The canonical SMILES for (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione is CCc1oc(=O)cc2c1CC1OC(=O)[C@]3(C)C1[C@]2(C)[C@@H]1OC1[C@H]3O.
What is the InChIKey of (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione?
The InChIKey is UEZYUDAMQBJVJP-PLRYORECSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h6,10,12-15,20H,4-5H2,1-3H3/t10?,12?,13?,14-,15-,17-,18-/m1/s1.
What are the key properties of (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione?
(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione has a molecular weight of 332.35 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione is sourced from PubChem (CID 122504351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).