(1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione

C19H20O5 — CID 155531470

IUPAC(1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
SMILESCc1cc(=O)cc2c3c1[C@H](O)[C@@H]1[C@@H]4OC(=O)[C@](CC2)(C(C)C4O)[C@H]31
InChIInChI=1S/C19H20O5/c1-7-5-10(20)6-9-3-4-19-8(2)15(21)17(24-18(19)23)13-14(19)12(9)11(7)16(13)22/h5-6,8,13-17,21-22H,3-4H2,1-2H3/t8?,13-,14-,15?,16+,17+,19-/m1/s1
InChIKeyKGRCSNHPSYENDC-XJBBVPOESA-N
MW328.36 g/mol
LogP0.97
Rot. Bonds

About (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione

(1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione (PubChem CID 155531470) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
PubChem CID155531470
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name(1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
SMILESCc1cc(=O)cc2c3c1[C@H](O)[C@@H]1[C@@H]4OC(=O)[C@](CC2)(C(C)C4O)[C@H]31
InChIInChI=1S/C19H20O5/c1-7-5-10(20)6-9-3-4-19-8(2)15(21)17(24-18(19)23)13-14(19)12(9)11(7)16(13)22/h5-6,8,13-17,21-22H,3-4H2,1-2H3/t8?,13-,14-,15?,16+,17+,19-/m1/s1
InChIKeyKGRCSNHPSYENDC-XJBBVPOESA-N
XLogP0.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
The IUPAC name of (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione (CID 155531470) is (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione.
What is the SMILES notation for (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
The canonical SMILES for (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione is Cc1cc(=O)cc2c3c1[C@H](O)[C@@H]1[C@@H]4OC(=O)[C@](CC2)(C(C)C4O)[C@H]31.
What is the InChIKey of (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
The InChIKey is KGRCSNHPSYENDC-XJBBVPOESA-N. The full InChI is InChI=1S/C19H20O5/c1-7-5-10(20)6-9-3-4-19-8(2)15(21)17(24-18(19)23)13-14(19)12(9)11(7)16(13)22/h5-6,8,13-17,21-22H,3-4H2,1-2H3/t8?,13-,14-,15?,16+,17+,19-/m1/s1.
What are the key properties of (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione?
(1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione has a molecular weight of 328.36 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione is sourced from PubChem (CID 155531470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).