(1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione

C19H18O4 — CID 25092280

IUPAC(1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
SMILESCc1cc(=O)cc2c3c1[C@@H]1O[C@H]4[C@@H]5OC(=O)[C@](CC2)([C@@H]4C)[C@H]3[C@@H]51
InChIInChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13-,14-,15-,16+,17-,19-/m1/s1
InChIKeyQNJIIOHVULPMRL-ZIPZLQRMSA-N
MW310.35 g/mol
LogP2.02
Rot. Bonds

About (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione

(1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione (PubChem CID 25092280) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione.

Molecular Properties

Compound Name(1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
PubChem CID25092280
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
SMILESCc1cc(=O)cc2c3c1[C@@H]1O[C@H]4[C@@H]5OC(=O)[C@](CC2)([C@@H]4C)[C@H]3[C@@H]51
InChIInChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13-,14-,15-,16+,17-,19-/m1/s1
InChIKeyQNJIIOHVULPMRL-ZIPZLQRMSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione?
The IUPAC name of (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione (CID 25092280) is (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione.
What is the SMILES notation for (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione?
The canonical SMILES for (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione is Cc1cc(=O)cc2c3c1[C@@H]1O[C@H]4[C@@H]5OC(=O)[C@](CC2)([C@@H]4C)[C@H]3[C@@H]51.
What is the InChIKey of (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione?
The InChIKey is QNJIIOHVULPMRL-ZIPZLQRMSA-N. The full InChI is InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13-,14-,15-,16+,17-,19-/m1/s1.
What are the key properties of (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione?
(1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione has a molecular weight of 310.35 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione is sourced from PubChem (CID 25092280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).